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NCID-ZINC01697844

 MMsINC code: MMs02328293
Type: Neutral
Formula: C14H20O
SMILES:   O=C(C)c1ccc(cc1)CC(CCC)C
InChI:   InChI=1/C14H20O/c1-4-5-11(2)10-13-6-8-14(9-7-13)12(3)15/h6-9,11H,4-5,10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -4.74717  SlogP: 3.86787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620878  Sterimol/B1: 2.77574  Sterimol/B2: 2.88551  Sterimol/B3: 3.70789
  Sterimol/B4: 4.50279  Sterimol/L: 15.63 
 
 Surface and Volume Properties
  Accessible surface: 458.912  Positive charged surface: 295.939  Negative charged surface: 162.973  Volume: 233.5
  Hydrophobic surface: 376.828  Hydrophilic surface: 82.084
 
 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.