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NCID-ZINC01631044

 MMsINC code: MMs02276099
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)=29.6252 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: 0.240701  Sterimol/B1: 3.23253  Sterimol/B2: 3.8252  Sterimol/B3: 3.88612
  Sterimol/B4: 5.63022  Sterimol/L: 10.446 
 
 Surface and Volume Properties
  Accessible surface: 381.605  Positive charged surface: 246.951  Negative charged surface: 134.654  Volume: 177.125
  Hydrophobic surface: 139.251  Hydrophilic surface: 242.354
 
 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


MMs02276100
NCID-ZINC01631044