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PUBCHEM-ZINC02561545

 MMsINC code: MMs02901191
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)c1ccccc1NC=1CCCCC=1
InChI:   InChI=1/C13H15NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-6,8-9,14H,1-3,7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.35178  SlogP: 3.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187804  Sterimol/B1: 3.41659  Sterimol/B2: 3.58774  Sterimol/B3: 4.15554
  Sterimol/B4: 5.84097  Sterimol/L: 12.1812 
 
 Surface and Volume Properties
  Accessible surface: 429.75  Positive charged surface: 295.442  Negative charged surface: 134.308  Volume: 215.5
  Hydrophobic surface: 333.057  Hydrophilic surface: 96.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02901192
PUBCHEM-ZINC02561545