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CHEMDIV-ZINC00215744

 MMsINC code: MMs00841765
Type: Neutral
Formula: C13H16N2O3
SMILES:   O=C1N(CCN1CC(O)=O)Cc1cc(ccc1)C
InChI:   InChI=1/C13H16N2O3/c1-10-3-2-4-11(7-10)8-14-5-6-15(13(14)18)9-12(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.77885  SlogP: 1.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951025  Sterimol/B1: 2.80148  Sterimol/B2: 2.84522  Sterimol/B3: 4.51743
  Sterimol/B4: 5.77482  Sterimol/L: 15.0318 
 
 Surface and Volume Properties
  Accessible surface: 476.726  Positive charged surface: 325.356  Negative charged surface: 151.371  Volume: 240.125
  Hydrophobic surface: 341.235  Hydrophilic surface: 135.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00841766
CHEMDIV-ZINC00215744