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PUBCHEM-ZINC06522330

 MMsINC code: MMs03780673
Type: Neutral
Formula: C15H24O2
SMILES:   Oc1cc(ccc1C(CCCC(CO)C)C)C
InChI:   InChI=1/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h7-9,12-13,16-17H,4-6,10H2,1-3H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.48031  SlogP: 3.60282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856803  Sterimol/B1: 2.64796  Sterimol/B2: 3.31724  Sterimol/B3: 4.73833
  Sterimol/B4: 5.50957  Sterimol/L: 16.657 
 
 Surface and Volume Properties
  Accessible surface: 513.948  Positive charged surface: 365.398  Negative charged surface: 148.55  Volume: 262.125
  Hydrophobic surface: 385.17  Hydrophilic surface: 128.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.