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NCID-ZINC04429998

 MMsINC code: MMs02387950
Type: Neutral
Formula: C28H41NO6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C1CC
CN(C1)C
InChI:   InChI=1/C28H41NO6/c1-26-10-8-19(30)13-18(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)16-35-25(33)17-5-4-12-29(3)15-17/h13,17,20-22,24,31,34H,4-12,14-16H2,1-3H3/t17-,20+,21-,22-,24-,26+,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.637 g/mol  logS: -3.75223  SlogP: 2.6743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887751  Sterimol/B1: 2.16722  Sterimol/B2: 3.73297  Sterimol/B3: 4.86313
  Sterimol/B4: 7.87323  Sterimol/L: 21.1027 
 
 Surface and Volume Properties
  Accessible surface: 751.424  Positive charged surface: 563.498  Negative charged surface: 187.926  Volume: 471
  Hydrophobic surface: 567.424  Hydrophilic surface: 184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02387951
NCID-ZINC04429998