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PUBCHEM-ZINC04097497

 MMsINC code: MMs03090452
Type: Ionized
Formula: C7H13NO3
SMILES:   OC1CC([N+](C1)(C)C)C(=O)[O-]
InChI:   InChI=1/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.23759  SlogP: -2.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.458237  Sterimol/B1: 2.21236  Sterimol/B2: 2.49919  Sterimol/B3: 4.47714
  Sterimol/B4: 6.13743  Sterimol/L: 8.4421 
 
 Surface and Volume Properties
  Accessible surface: 326.186  Positive charged surface: 248.361  Negative charged surface: 77.8251  Volume: 153.25
  Hydrophobic surface: 169.025  Hydrophilic surface: 157.161
 
 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:


MMs03090451
PUBCHEM-ZINC04097497