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PUBCHEM-ZINC02689476

 MMsINC code: MMs02910128
Type: Neutral
Formula: C7H12N2O4
SMILES:   OC(=O)CNC(=O)CNC(=O)CC
InChI:   InChI=1/C7H12N2O4/c1-2-5(10)8-3-6(11)9-4-7(12)13/h2-4H2,1H3,(H,8,10)(H,9,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.14065  SlogP: -1.2866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182972  Sterimol/B1: 2.37494  Sterimol/B2: 2.37542  Sterimol/B3: 2.9572
  Sterimol/B4: 3.54169  Sterimol/L: 15.4405 
 
 Surface and Volume Properties
  Accessible surface: 400.902  Positive charged surface: 273.694  Negative charged surface: 127.207  Volume: 169.125
  Hydrophobic surface: 171.682  Hydrophilic surface: 229.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02910129
PUBCHEM-ZINC02689476