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NCID-ZINC01681754

 MMsINC code: MMs02315603
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(CNC)c1ccccc1
InChI:   InChI=1/C10H13NO2/c1-11-7-9(10(12)13)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.05725  SlogP: 1.0742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177347  Sterimol/B1: 2.44739  Sterimol/B2: 3.73949  Sterimol/B3: 3.87389
  Sterimol/B4: 6.15206  Sterimol/L: 12.2913 
 
 Surface and Volume Properties
  Accessible surface: 389.851  Positive charged surface: 266.094  Negative charged surface: 123.756  Volume: 180.875
  Hydrophobic surface: 292.857  Hydrophilic surface: 96.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.