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PUBCHEM-ZINC01529576

 MMsINC code: MMs02812936
Type: Ionized
Formula: C10H19NO4
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)CC
InChI:   InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.265 g/mol  logS: -0.11356  SlogP: -0.8456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159647  Sterimol/B1: 2.45436  Sterimol/B2: 3.3058  Sterimol/B3: 3.38476
  Sterimol/B4: 7.77358  Sterimol/L: 11.8652 
 
 Surface and Volume Properties
  Accessible surface: 434.988  Positive charged surface: 327.541  Negative charged surface: 107.446  Volume: 220.625
  Hydrophobic surface: 262.047  Hydrophilic surface: 172.941
 
 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:


MMs02812935
PUBCHEM-ZINC01529576