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ACROSORGANICS-ZINC01529481

 MMsINC code: MMs00008859
Type: Neutral
Formula: C7H14NO3+
SMILES:   OC(=O)CC(=O)C[N+](C)(C)C
InChI:   InChI=1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: 0.43284  SlogP: -0.2636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150492  Sterimol/B1: 2.26451  Sterimol/B2: 2.39991  Sterimol/B3: 3.97515
  Sterimol/B4: 4.72927  Sterimol/L: 11.7067 
 
 Surface and Volume Properties
  Accessible surface: 351.51  Positive charged surface: 292.41  Negative charged surface: 59.1005  Volume: 159
  Hydrophobic surface: 186.672  Hydrophilic surface: 164.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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: no related molecules available.