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PUBCHEM-ZINC02007455

 MMsINC code: MMs02847087
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)Cc1ccc(NCCC)cc1
InChI:   InChI=1/C11H15NO2/c1-2-7-12-10-5-3-9(4-6-10)8-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.74119  SlogP: 2.13557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445116  Sterimol/B1: 2.637  Sterimol/B2: 2.98742  Sterimol/B3: 3.24749
  Sterimol/B4: 4.94131  Sterimol/L: 15.1269 
 
 Surface and Volume Properties
  Accessible surface: 434.214  Positive charged surface: 296.245  Negative charged surface: 137.969  Volume: 199.5
  Hydrophobic surface: 296.755  Hydrophilic surface: 137.459
 
 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


MMs02847088
PUBCHEM-ZINC02007455