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NCID-ZINC01612705

 MMsINC code: MMs02262985
Type: Neutral
Formula: C11H14N2O4
SMILES:   OC1CC(=CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H14N2O4/c1-6-4-13(11(17)12-10(6)16)8-2-7(5-14)3-9(8)15/h2,4,8-9,14-15H,3,5H2,1H3,(H,12,16,17)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.4651  SlogP: -0.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254947  Sterimol/B1: 2.23891  Sterimol/B2: 3.55227  Sterimol/B3: 4.24216
  Sterimol/B4: 6.69384  Sterimol/L: 11.9265 
 
 Surface and Volume Properties
  Accessible surface: 434.427  Positive charged surface: 296.677  Negative charged surface: 137.75  Volume: 211.875
  Hydrophobic surface: 203.089  Hydrophilic surface: 231.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.