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PUBCHEM-ZINC03652240

 MMsINC code: MMs03034398
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)C(CCC(O)=O)CN
InChI:   InChI=1/C6H11NO4/c7-3-4(6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.03131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.88625  SlogP: -0.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103543  Sterimol/B1: 2.55749  Sterimol/B2: 3.24436  Sterimol/B3: 3.62645
  Sterimol/B4: 4.95116  Sterimol/L: 10.6564 
 
 Surface and Volume Properties
  Accessible surface: 348.221  Positive charged surface: 242.069  Negative charged surface: 106.152  Volume: 144.375
  Hydrophobic surface: 104.216  Hydrophilic surface: 244.005
 
 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


MMs03034399
PUBCHEM-ZINC03652240