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PUBCHEM-ZINC02572323

 MMsINC code: MMs02903119
Type: Ionized
Formula: C12H23NO4
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)CC(C)C
InChI:   InChI=1/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.144  SlogP: -0.2095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120031  Sterimol/B1: 2.61098  Sterimol/B2: 4.05468  Sterimol/B3: 4.71213
  Sterimol/B4: 5.91896  Sterimol/L: 13.268 
 
 Surface and Volume Properties
  Accessible surface: 481.399  Positive charged surface: 367.734  Negative charged surface: 113.665  Volume: 257.625
  Hydrophobic surface: 301.872  Hydrophilic surface: 179.527
 
 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:


MMs02903118
PUBCHEM-ZINC02572323