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NCID-ZINC05492566

 MMsINC code: MMs02466045
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)=95.1434 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: 0.120389  Sterimol/B1: 2.84607  Sterimol/B2: 4.2138  Sterimol/B3: 4.36586
  Sterimol/B4: 4.82188  Sterimol/L: 14.3617 
 
 Surface and Volume Properties
  Accessible surface: 496.266  Positive charged surface: 337.244  Negative charged surface: 159.022  Volume: 288.25
  Hydrophobic surface: 365.186  Hydrophilic surface: 131.08
 
 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.