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PUBCHEM-ZINC05828634

 MMsINC code: MMs03404059
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1CNCC1C(O)=O
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.199679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.141 g/mol  logS: 0.98904  SlogP: -1.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237351  Sterimol/B1: 2.37316  Sterimol/B2: 2.8535  Sterimol/B3: 3.29953
  Sterimol/B4: 4.70797  Sterimol/L: 8.59384 
 
 Surface and Volume Properties
  Accessible surface: 313.576  Positive charged surface: 223.139  Negative charged surface: 90.437  Volume: 135
  Hydrophobic surface: 123.205  Hydrophilic surface: 190.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03404060
PUBCHEM-ZINC05828634