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NCID-ZINC01631042

 MMsINC code: MMs02276095
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(=O)C(N)C(CCC)CC(O)=O
InChI:   InChI=1/C8H15NO4/c1-2-3-5(4-6(10)11)7(9)8(12)13/h5,7H,2-4,9H2,1H3,(H,10,11)(H,12,13)/t5-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.58948  SlogP: 0.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253393  Sterimol/B1: 2.29329  Sterimol/B2: 3.11622  Sterimol/B3: 4.02358
  Sterimol/B4: 6.46228  Sterimol/L: 10.2951 
 
 Surface and Volume Properties
  Accessible surface: 379.609  Positive charged surface: 256.448  Negative charged surface: 123.162  Volume: 178.875
  Hydrophobic surface: 143.913  Hydrophilic surface: 235.696
 
 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


MMs02276096
NCID-ZINC01631042