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PUBCHEM-ZINC06350787

 MMsINC code: MMs03680744
Type: Ionized
Formula: C7H16NO+
SMILES:   O(CC)C1CCC[NH2+]C1
InChI:   InChI=1/C7H15NO/c1-2-9-7-4-3-5-8-6-7/h7-8H,2-6H2,1H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.35532  SlogP: -0.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103677  Sterimol/B1: 2.60846  Sterimol/B2: 3.20507  Sterimol/B3: 3.63371
  Sterimol/B4: 3.64249  Sterimol/L: 11.3601 
 
 Surface and Volume Properties
  Accessible surface: 347.748  Positive charged surface: 305.195  Negative charged surface: 42.5531  Volume: 148.625
  Hydrophobic surface: 267.544  Hydrophilic surface: 80.204
 
 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:


MMs03680743
PUBCHEM-ZINC06350787