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ACROSORGANICS-ZINC01700280

 MMsINC code: MMs00011385
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)C(N)(CCC(O)=O)C
InChI:   InChI=1/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.31552  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173811  Sterimol/B1: 2.14452  Sterimol/B2: 2.54246  Sterimol/B3: 4.27294
  Sterimol/B4: 4.80831  Sterimol/L: 11.4206 
 
 Surface and Volume Properties
  Accessible surface: 336.641  Positive charged surface: 214.775  Negative charged surface: 121.866  Volume: 144
  Hydrophobic surface: 91.5712  Hydrophilic surface: 245.0698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00011386
ACROSORGANICS-ZINC01700280