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PUBCHEM-ZINC01532901

 MMsINC code: MMs02813789
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C(NC(=O)C)CCC=O
InChI:   InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.11745  SlogP: -0.4452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121527  Sterimol/B1: 2.49236  Sterimol/B2: 2.65301  Sterimol/B3: 3.3359
  Sterimol/B4: 6.60985  Sterimol/L: 11.2782 
 
 Surface and Volume Properties
  Accessible surface: 368.803  Positive charged surface: 228.052  Negative charged surface: 140.751  Volume: 158
  Hydrophobic surface: 173.7  Hydrophilic surface: 195.103
 
 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


MMs02813790
PUBCHEM-ZINC01532901