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PUBCHEM-ZINC05351179

 MMsINC code: MMs03245614
Type: Ionized
Formula: C12H23NO4
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(C)(C)C
InChI:   InChI=1/C12H23NO4/c1-12(2,3)11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -0.5171  SlogP: -0.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185688  Sterimol/B1: 2.38608  Sterimol/B2: 3.33653  Sterimol/B3: 4.49112
  Sterimol/B4: 6.47973  Sterimol/L: 12.0323 
 
 Surface and Volume Properties
  Accessible surface: 457.975  Positive charged surface: 335.895  Negative charged surface: 122.08  Volume: 256.75
  Hydrophobic surface: 272.679  Hydrophilic surface: 185.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs03245613
PUBCHEM-ZINC05351179