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FDA-ZINC03830736

 MMsINC code: MMs01726655
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)C
InChI:   InChI=1/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/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)=115.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.74838  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143003  Sterimol/B1: 2.46345  Sterimol/B2: 3.16708  Sterimol/B3: 4.53112
  Sterimol/B4: 6.67609  Sterimol/L: 14.081 
 
 Surface and Volume Properties
  Accessible surface: 510.838  Positive charged surface: 379.169  Negative charged surface: 131.67  Volume: 320.625
  Hydrophobic surface: 387.403  Hydrophilic surface: 123.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.