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NCID-ZINC05409634

 MMsINC code: MMs02459706
Type: Neutral
Formula: C10H14N2O5
SMILES:   OC1C(O)C(N2C=CC(=O)NC2=O)CC1CO
InChI:   InChI=1/C10H14N2O5/c13-4-5-3-6(9(16)8(5)15)12-2-1-7(14)11-10(12)17/h1-2,5-6,8-9,13,15-16H,3-4H2,(H,11,14,17)/t5-,6-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.12638  SlogP: -1.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149046  Sterimol/B1: 2.88376  Sterimol/B2: 3.6921  Sterimol/B3: 3.95605
  Sterimol/B4: 3.99588  Sterimol/L: 13.1344 
 
 Surface and Volume Properties
  Accessible surface: 419.189  Positive charged surface: 280.694  Negative charged surface: 138.495  Volume: 206.75
  Hydrophobic surface: 185.733  Hydrophilic surface: 233.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.