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PUBCHEM-ZINC04202712

 MMsINC code: MMs03098984
Type: Ionized
Formula: C7H14NO2+
SMILES:   O(C(=O)C1([NH3+])CC1(C)C)C
InChI:   InChI=1/C7H13NO2/c1-6(2)4-7(6,8)5(9)10-3/h4,8H2,1-3H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: -0.6216  SlogP: -0.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244533  Sterimol/B1: 2.52507  Sterimol/B2: 3.71555  Sterimol/B3: 4.44437
  Sterimol/B4: 4.60587  Sterimol/L: 9.7723 
 
 Surface and Volume Properties
  Accessible surface: 343.431  Positive charged surface: 264.729  Negative charged surface: 78.702  Volume: 154.25
  Hydrophobic surface: 238.007  Hydrophilic surface: 105.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs03098983
PUBCHEM-ZINC04202712