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PUBCHEM-ZINC04096801

MMsINC code: MMs03090117

Type: Neutral
Formula: C21H32O5
SMILES:   OC1(CCC2C3C(C4(C(CC(O)CC4)=CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H32O5/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/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,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)=167.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.482 g/mol  logS: -2.08743  SlogP: 1.5734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14035  Sterimol/B1: 2.4778  Sterimol/B2: 3.78569  Sterimol/B3: 5.29295
  Sterimol/B4: 5.45704  Sterimol/L: 15.8563 
 
 Surface and Volume Properties
  Accessible surface: 557.383  Positive charged surface: 412.722  Negative charged surface: 144.662  Volume: 348.375
  Hydrophobic surface: 340.471  Hydrophilic surface: 216.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules: no related molecules available.