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IBS-ZINC03978058

 MMsINC code: MMs01872551
Type: Neutral
Formula: C21H30O5
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.93477  SlogP: 1.7816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197952  Sterimol/B1: 3.01845  Sterimol/B2: 3.461  Sterimol/B3: 5.62424
  Sterimol/B4: 5.67405  Sterimol/L: 14.5322 
 
 Surface and Volume Properties
  Accessible surface: 541.593  Positive charged surface: 372.605  Negative charged surface: 168.988  Volume: 343
  Hydrophobic surface: 336.781  Hydrophilic surface: 204.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.