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NCID-ZINC05492563

 MMsINC code: MMs02466042
Type: Neutral
Formula: C18H24O3
SMILES:   O1C23C(=CC=C(C(C)C)C2=O)C2(C(CC(O)CC2)CC13)C
InChI:   InChI=1/C18H24O3/c1-10(2)13-4-5-14-17(3)7-6-12(19)8-11(17)9-15-18(14,21-15)16(13)20/h4-5,10-12,15,19H,6-9H2,1-3H3/t11-,12+,15-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -3.68108  SlogP: 2.7865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233053  Sterimol/B1: 2.89528  Sterimol/B2: 4.04231  Sterimol/B3: 5.2689
  Sterimol/B4: 5.40722  Sterimol/L: 12.3664 
 
 Surface and Volume Properties
  Accessible surface: 489.659  Positive charged surface: 335.597  Negative charged surface: 154.061  Volume: 286.625
  Hydrophobic surface: 352.158  Hydrophilic surface: 137.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.