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NCID-ZINC05955691

 MMsINC code: MMs02513187
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1C(CO)C(OC)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H14N2O5/c1-16-6-4-9(17-7(6)5-13)12-3-2-8(14)11-10(12)15/h2-3,6-7,9,13H,4-5H2,1H3,(H,11,14,15)/t6-,7+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.62114  SlogP: -0.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851545  Sterimol/B1: 2.30077  Sterimol/B2: 2.39888  Sterimol/B3: 4.26882
  Sterimol/B4: 7.31894  Sterimol/L: 12.8131 
 
 Surface and Volume Properties
  Accessible surface: 439.23  Positive charged surface: 310.351  Negative charged surface: 128.879  Volume: 210.5
  Hydrophobic surface: 256.867  Hydrophilic surface: 182.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.