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SIAL-ZINC04546817

 MMsINC code: MMs03922130
Type: Neutral
Formula: C18H22O3
SMILES:   Oc1c2CCC3C4CCC(=O)C4(CCC3c2ccc1O)C
InChI:   InChI=1/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -3.43718  SlogP: 3.52297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104295  Sterimol/B1: 2.00973  Sterimol/B2: 3.67578  Sterimol/B3: 4.97745
  Sterimol/B4: 4.98381  Sterimol/L: 14.0959 
 
 Surface and Volume Properties
  Accessible surface: 477.482  Positive charged surface: 324.153  Negative charged surface: 153.33  Volume: 276.125
  Hydrophobic surface: 336.191  Hydrophilic surface: 141.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.