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PUBCHEM-ZINC06031514

 MMsINC code: MMs03504080
Type: Neutral
Formula: C16H22O3
SMILES:   O1CCC(=O)C2(C3C(=CC(CC3O)C)C=CC12C)C
InChI:   InChI=1/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,8,10,12,14,17H,5,7,9H2,1-3H3/t10-,12+,14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -1.85251  SlogP: 2.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193924  Sterimol/B1: 3.26316  Sterimol/B2: 4.4276  Sterimol/B3: 4.44911
  Sterimol/B4: 4.5295  Sterimol/L: 12.2371 
 
 Surface and Volume Properties
  Accessible surface: 444.454  Positive charged surface: 315.364  Negative charged surface: 129.09  Volume: 260.625
  Hydrophobic surface: 321.788  Hydrophilic surface: 122.666
 
 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.