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NCID-ZINC01531692

 MMsINC code: MMs02218839
Type: Ionized
Formula: C7H13NO2
SMILES:   O=C([O-])C1[N+](CCC1)(C)C
InChI:   InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.16672  SlogP: -1.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.494325  Sterimol/B1: 2.36441  Sterimol/B2: 2.80261  Sterimol/B3: 4.49836
  Sterimol/B4: 5.91897  Sterimol/L: 7.96331 
 
 Surface and Volume Properties
  Accessible surface: 318.016  Positive charged surface: 243.038  Negative charged surface: 74.9783  Volume: 147.625
  Hydrophobic surface: 202.634  Hydrophilic surface: 115.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02218838
NCID-ZINC01531692