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PUBCHEM-ZINC02765963

 MMsINC code: MMs02920128
Type: Neutral
Formula: C13H17NO2
SMILES:   O(CCNC(=O)C1CC1c1ccccc1)C
InChI:   InChI=1/C13H17NO2/c1-16-8-7-14-13(15)12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,14,15)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.71677  SlogP: 1.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842455  Sterimol/B1: 2.44959  Sterimol/B2: 3.59834  Sterimol/B3: 4.07236
  Sterimol/B4: 5.72765  Sterimol/L: 15.4258 
 
 Surface and Volume Properties
  Accessible surface: 489.996  Positive charged surface: 340.946  Negative charged surface: 149.05  Volume: 228.625
  Hydrophobic surface: 416.882  Hydrophilic surface: 73.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.