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PUBCHEM-ZINC06234790

 MMsINC code: MMs03628317
Type: Neutral
Formula: C7H14NO-
SMILES:   O1CCN(CC1)CC[CH2-]
InChI:   InChI=1/C7H14NO/c1-2-3-8-4-6-9-7-5-8/h1-7H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.195 g/mol  logS: 0.16171  SlogP: 0.54279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117181  Sterimol/B1: 2.93324  Sterimol/B2: 3.1018  Sterimol/B3: 3.40746
  Sterimol/B4: 4.20401  Sterimol/L: 10.6633 
 
 Surface and Volume Properties
  Accessible surface: 331.527  Positive charged surface: 233.909  Negative charged surface: 97.618  Volume: 145.375
  Hydrophobic surface: 278.527  Hydrophilic surface: 53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03628318
PUBCHEM-ZINC06234790