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NCID-ZINC04031201

 MMsINC code: MMs02382488
Type: Neutral
Formula: C20H28O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15+,16+,17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -5.67273  SlogP: 4.2191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300562  Sterimol/B1: 2.44502  Sterimol/B2: 3.38427  Sterimol/B3: 4.78366
  Sterimol/B4: 6.49939  Sterimol/L: 11.934 
 
 Surface and Volume Properties
  Accessible surface: 497.999  Positive charged surface: 343.201  Negative charged surface: 154.798  Volume: 313.75
  Hydrophobic surface: 348.621  Hydrophilic surface: 149.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.