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NIH-ZINC04142311

 MMsINC code: MMs02532614
Type: Neutral
Formula: C11H14N2O7
SMILES:   O1C(COC(=O)C)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C11H14N2O7/c1-5(14)19-4-6-8(16)9(17)10(20-6)13-3-2-7(15)12-11(13)18/h2-3,6,8-10,16-17H,4H2,1H3,(H,12,15,18)/t6-,8-,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.24 g/mol  logS: -0.48972  SlogP: -1.9383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123838  Sterimol/B1: 2.44317  Sterimol/B2: 3.42987  Sterimol/B3: 3.88554
  Sterimol/B4: 7.53359  Sterimol/L: 14.464 
 
 Surface and Volume Properties
  Accessible surface: 493.751  Positive charged surface: 313.7  Negative charged surface: 180.05  Volume: 235.75
  Hydrophobic surface: 248.037  Hydrophilic surface: 245.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.