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NCID-ZINC04428533

 MMsINC code: MMs02386859
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CC2CC=C3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h4,12-13,15-16,20H,3,5-11H2,1-2H3/t12-,13-,15+,16-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.19747  SlogP: 3.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134031  Sterimol/B1: 2.00413  Sterimol/B2: 4.24553  Sterimol/B3: 4.47876
  Sterimol/B4: 5.3845  Sterimol/L: 14.1602 
 
 Surface and Volume Properties
  Accessible surface: 485.926  Positive charged surface: 351.395  Negative charged surface: 134.531  Volume: 295.375
  Hydrophobic surface: 360.895  Hydrophilic surface: 125.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.