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PUBCHEM-ZINC03638340

 MMsINC code: MMs03030391
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C(N1CCCC1)CC(O)=O
InChI:   InChI=1/C8H13NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h6H,1-5H2,(H,10,11)(H,12,13)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.08559  SlogP: 0.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224618  Sterimol/B1: 2.36628  Sterimol/B2: 2.56198  Sterimol/B3: 4.30355
  Sterimol/B4: 6.53104  Sterimol/L: 10.4018 
 
 Surface and Volume Properties
  Accessible surface: 368.255  Positive charged surface: 256.706  Negative charged surface: 111.549  Volume: 169.375
  Hydrophobic surface: 200.581  Hydrophilic surface: 167.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03030392
PUBCHEM-ZINC03638340