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NCID-ZINC01665717

 MMsINC code: MMs02301861
Type: Neutral
Formula: C8H15NO4
SMILES:   O(CC)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.89373  SlogP: 0.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938554  Sterimol/B1: 3.16311  Sterimol/B2: 3.23725  Sterimol/B3: 3.63146
  Sterimol/B4: 4.42123  Sterimol/L: 13.0733 
 
 Surface and Volume Properties
  Accessible surface: 408.075  Positive charged surface: 282.52  Negative charged surface: 125.555  Volume: 182.125
  Hydrophobic surface: 220.94  Hydrophilic surface: 187.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02301862
NCID-ZINC01665717