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NCID-ZINC05395389

 MMsINC code: MMs02458634
Type: Neutral
Formula: C7H12N2O4
SMILES:   O1NC(CCC1=O)CCC(=O)NO
InChI:   InChI=1/C7H12N2O4/c10-6(8-12)3-1-5-2-4-7(11)13-9-5/h5,9,12H,1-4H2,(H,8,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.09417  SlogP: -0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615926  Sterimol/B1: 2.43922  Sterimol/B2: 2.67751  Sterimol/B3: 3.00604
  Sterimol/B4: 4.5791  Sterimol/L: 13.43 
 
 Surface and Volume Properties
  Accessible surface: 376.146  Positive charged surface: 238.429  Negative charged surface: 137.717  Volume: 163.75
  Hydrophobic surface: 170.896  Hydrophilic surface: 205.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.