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IBS-ZINC01589923

 MMsINC code: MMs01771492
Type: Neutral
Formula: C14H20O
SMILES:   O=CC(Cc1ccc(cc1)C(C)C)CC
InChI:   InChI=1/C14H20O/c1-4-12(10-15)9-13-5-7-14(8-6-13)11(2)3/h5-8,10-12H,4,9H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -3.55573  SlogP: 3.57757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103087  Sterimol/B1: 2.79596  Sterimol/B2: 3.30932  Sterimol/B3: 4.13263
  Sterimol/B4: 4.42089  Sterimol/L: 14.6612 
 
 Surface and Volume Properties
  Accessible surface: 458.475  Positive charged surface: 305.593  Negative charged surface: 152.882  Volume: 231.875
  Hydrophobic surface: 358.007  Hydrophilic surface: 100.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.