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PUBCHEM-ZINC06412538

 MMsINC code: MMs03715696
Type: Neutral
Formula: C11H15NO2
SMILES:   O(C(=O)c1ccccc1)CC(N)CC
InChI:   InChI=1/C11H15NO2/c1-2-10(12)8-14-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.98695  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339917  Sterimol/B1: 2.41907  Sterimol/B2: 3.63657  Sterimol/B3: 3.66976
  Sterimol/B4: 4.40331  Sterimol/L: 14.7395 
 
 Surface and Volume Properties
  Accessible surface: 430.061  Positive charged surface: 279.653  Negative charged surface: 150.408  Volume: 202.5
  Hydrophobic surface: 322.197  Hydrophilic surface: 107.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03715697
PUBCHEM-ZINC06412538