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CHEMBLOCK-ZINC01562170

 MMsINC code: MMs00528415
Type: Neutral
Formula: C12H16N2O4
SMILES:   OCCNC(=O)c1ccc(cc1)C(=O)NCCO
InChI:   InChI=1/C12H16N2O4/c15-7-5-13-11(17)9-1-2-10(4-3-9)12(18)14-6-8-16/h1-4,15-16H,5-8H2,(H,13,17)(H,14,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -1.27206  SlogP: -0.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181467  Sterimol/B1: 2.42014  Sterimol/B2: 2.82368  Sterimol/B3: 2.86739
  Sterimol/B4: 6.68465  Sterimol/L: 16.1631 
 
 Surface and Volume Properties
  Accessible surface: 498.871  Positive charged surface: 347.992  Negative charged surface: 150.879  Volume: 236.625
  Hydrophobic surface: 318.019  Hydrophilic surface: 180.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.