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PUBCHEM-ZINC04762531

 MMsINC code: MMs03167755
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)C(NC(=O)C(N)CCC)Cc1ccccc1
InChI:   InChI=1/C14H20N2O3/c1-2-6-11(15)13(17)16-12(14(18)19)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.32388  SlogP: 0.92587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120423  Sterimol/B1: 3.22015  Sterimol/B2: 3.53369  Sterimol/B3: 4.64473
  Sterimol/B4: 6.75627  Sterimol/L: 12.2812 
 
 Surface and Volume Properties
  Accessible surface: 505.452  Positive charged surface: 324.589  Negative charged surface: 180.862  Volume: 263
  Hydrophobic surface: 316.343  Hydrophilic surface: 189.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.