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NCID-ZINC00120607

 MMsINC code: MMs02213473
Type: Neutral
Formula: C9H12N2O4
SMILES:   O1C(CCC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.38802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.68027  SlogP: -0.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690894  Sterimol/B1: 2.53025  Sterimol/B2: 2.86946  Sterimol/B3: 3.36075
  Sterimol/B4: 5.81189  Sterimol/L: 12.3652 
 
 Surface and Volume Properties
  Accessible surface: 393.699  Positive charged surface: 262.534  Negative charged surface: 131.165  Volume: 185.375
  Hydrophobic surface: 219.985  Hydrophilic surface: 173.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.