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NCID-ZINC05722578

 MMsINC code: MMs02489426
Type: Neutral
Formula: C27H38O7
SMILES:   O1CC12CCCC1C2(COC(=O)\C(=C\C)\C)C(OC(=O)C)CC(C)C1(CCC1=CC(OC
1)=O)C
InChI:   InChI=1/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21+,22+,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.594 g/mol  logS: -6.08628  SlogP: 4.2925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299393  Sterimol/B1: 2.30491  Sterimol/B2: 4.24998  Sterimol/B3: 5.81764
  Sterimol/B4: 11.3856  Sterimol/L: 16.2047 
 
 Surface and Volume Properties
  Accessible surface: 715.458  Positive charged surface: 440.233  Negative charged surface: 275.225  Volume: 462.25
  Hydrophobic surface: 512.949  Hydrophilic surface: 202.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.