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PUBCHEM-ZINC01260620

 MMsINC code: MMs02792599
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)Cc1ccc(cc1)-c1ccc(NCC)cc1
InChI:   InChI=1/C16H17NO2/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.9658  SlogP: 3.41247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227354  Sterimol/B1: 2.86972  Sterimol/B2: 3.28314  Sterimol/B3: 3.35776
  Sterimol/B4: 4.33921  Sterimol/L: 17.9736 
 
 Surface and Volume Properties
  Accessible surface: 505.449  Positive charged surface: 308.733  Negative charged surface: 186.146  Volume: 261.125
  Hydrophobic surface: 366.54  Hydrophilic surface: 138.909
 
 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


MMs02792600
PUBCHEM-ZINC01260620