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NCID-ZINC04692045

 MMsINC code: MMs02393677
Type: Neutral
Formula: C27H34N2O7
SMILES:   O(C)C1C(C2C(CC1OC(=O)CC(=O)C)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1
)C(OC)=O
InChI:   InChI=1/C27H34N2O7/c1-14(30)9-23(31)36-22-10-15-13-29-8-7-18-17-6-5-16(33-2)11-20(17)28-25(18)21(29)12-19(15)24(26(22)34-3)27(32)35-4/h5-6,11,15,19,21-22,24,26,28H,7-10,12-13H2,1-4H3/t15-,19+,21-,22-,24+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=614.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.576 g/mol  logS: -3.72337  SlogP: 2.90607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855322  Sterimol/B1: 2.0446  Sterimol/B2: 4.4521  Sterimol/B3: 5.03452
  Sterimol/B4: 11.4439  Sterimol/L: 19.3484 
 
 Surface and Volume Properties
  Accessible surface: 739.706  Positive charged surface: 569.993  Negative charged surface: 163.967  Volume: 457.5
  Hydrophobic surface: 640.207  Hydrophilic surface: 99.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02393678
NCID-ZINC04692045