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PUBCHEM-ZINC00405640

 MMsINC code: MMs02677014
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(C(C(=O)NC1CCCNC1=O)C)c1ccccc1
InChI:   InChI=1/C14H18N2O3/c1-10(19-11-6-3-2-4-7-11)13(17)16-12-8-5-9-15-14(12)18/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.65999  SlogP: 0.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684454  Sterimol/B1: 1.969  Sterimol/B2: 3.72167  Sterimol/B3: 3.87243
  Sterimol/B4: 5.12879  Sterimol/L: 16.3988 
 
 Surface and Volume Properties
  Accessible surface: 500.997  Positive charged surface: 333.745  Negative charged surface: 167.252  Volume: 252.625
  Hydrophobic surface: 378.721  Hydrophilic surface: 122.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.