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PUBCHEM-ZINC00383586

 MMsINC code: MMs02668414
Type: Neutral
Formula: C13H19NO
SMILES:   O=C(NC(CCC)C)c1cc(ccc1)C
InChI:   InChI=1/C13H19NO/c1-4-6-11(3)14-13(15)12-8-5-7-10(2)9-12/h5,7-9,11H,4,6H2,1-3H3,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -3.37634  SlogP: 2.91342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849765  Sterimol/B1: 2.28861  Sterimol/B2: 2.67402  Sterimol/B3: 4.12286
  Sterimol/B4: 6.36749  Sterimol/L: 14.3526 
 
 Surface and Volume Properties
  Accessible surface: 471.599  Positive charged surface: 304.508  Negative charged surface: 167.09  Volume: 228.125
  Hydrophobic surface: 396.186  Hydrophilic surface: 75.413
 
 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.