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PUBCHEM-ZINC00364097

 MMsINC code: MMs02663478
Type: Neutral
Formula: C14H21NO
SMILES:   O=C(NC(CC(C)C)C)c1cc(ccc1)C
InChI:   InChI=1/C14H21NO/c1-10(2)8-12(4)15-14(16)13-7-5-6-11(3)9-13/h5-7,9-10,12H,8H2,1-4H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -3.89156  SlogP: 3.15942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122076  Sterimol/B1: 3.05641  Sterimol/B2: 4.29627  Sterimol/B3: 4.4808
  Sterimol/B4: 4.68255  Sterimol/L: 14.1151 
 
 Surface and Volume Properties
  Accessible surface: 484.465  Positive charged surface: 309.368  Negative charged surface: 175.097  Volume: 247.125
  Hydrophobic surface: 393.82  Hydrophilic surface: 90.645
 
 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.