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AURORAFEINCHEMIE-ZINC04071833

 MMsINC code: MMs00465602
Type: Neutral
Formula: C14H16O
SMILES:   OC(CCC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H16O/c1-2-5-14(15)13-9-8-11-6-3-4-7-12(11)10-13/h3-4,6-10,14-15H,2,5H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.281 g/mol  logS: -4.07798  SlogP: 3.7688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659739  Sterimol/B1: 2.11165  Sterimol/B2: 3.47691  Sterimol/B3: 4.52274
  Sterimol/B4: 4.89692  Sterimol/L: 14.4425 
 
 Surface and Volume Properties
  Accessible surface: 434.125  Positive charged surface: 263.228  Negative charged surface: 160.652  Volume: 216.75
  Hydrophobic surface: 374.726  Hydrophilic surface: 59.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.