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PUBCHEM-ZINC04102259

 MMsINC code: MMs03091775
Type: Neutral
Formula: C20H30O4
SMILES:   OC1C2C(CCCC2(C2C3(CC(C(C3)CC2)=C)C1O)C)(C(O)=O)C
InChI:   InChI=1/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.66555  SlogP: 2.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207115  Sterimol/B1: 2.63497  Sterimol/B2: 3.28709  Sterimol/B3: 4.85978
  Sterimol/B4: 6.06615  Sterimol/L: 13.6529 
 
 Surface and Volume Properties
  Accessible surface: 503.993  Positive charged surface: 367.897  Negative charged surface: 136.096  Volume: 322.75
  Hydrophobic surface: 322.565  Hydrophilic surface: 181.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03091776
PUBCHEM-ZINC04102259