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NCID-ZINC00383488

 MMsINC code: MMs02214527
Type: Neutral
Formula: C12H17NO
SMILES:   O=C(NC(CC)C)c1cc(ccc1)C
InChI:   InChI=1/C12H17NO/c1-4-10(3)13-12(14)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -2.86112  SlogP: 2.52332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901558  Sterimol/B1: 2.38738  Sterimol/B2: 2.89727  Sterimol/B3: 4.86595
  Sterimol/B4: 5.19311  Sterimol/L: 13.2486 
 
 Surface and Volume Properties
  Accessible surface: 436.745  Positive charged surface: 275.807  Negative charged surface: 160.938  Volume: 212.25
  Hydrophobic surface: 363.411  Hydrophilic surface: 73.334
 
 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.