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ACROSORGANICS-ZINC00157541

 MMsINC code: MMs00005706
Type: Ionized
Formula: C7H16NO+
SMILES:   OCCC1[NH2+]CCCC1
InChI:   InChI=1/C7H15NO/c9-6-4-7-3-1-2-5-8-7/h7-9H,1-6H2/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.08647  SlogP: -0.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134177  Sterimol/B1: 2.70804  Sterimol/B2: 2.78145  Sterimol/B3: 3.13468
  Sterimol/B4: 4.88213  Sterimol/L: 10.8683 
 
 Surface and Volume Properties
  Accessible surface: 331.256  Positive charged surface: 286.095  Negative charged surface: 45.1604  Volume: 146
  Hydrophobic surface: 246.989  Hydrophilic surface: 84.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00005705
ACROSORGANICS-ZINC00157541