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AURORAFEINCHEMIE-ZINC04027545

 MMsINC code: MMs00462257
Type: Ionized
Formula: C7H13NO3
SMILES:   OC1C[N+](CC1C(=O)[O-])(C)C
InChI:   InChI=1/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.27674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.68288  SlogP: -2.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308271  Sterimol/B1: 2.33656  Sterimol/B2: 3.7074  Sterimol/B3: 4.00019
  Sterimol/B4: 4.87648  Sterimol/L: 9.5764 
 
 Surface and Volume Properties
  Accessible surface: 328.195  Positive charged surface: 248.294  Negative charged surface: 79.9017  Volume: 151.375
  Hydrophobic surface: 167.479  Hydrophilic surface: 160.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00462256
AURORAFEINCHEMIE-ZINC04027545