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NCID-ZINC02170194

 MMsINC code: MMs02380166
Type: Neutral
Formula: C7H15NO
SMILES:   O1CCCC1CNCC
InChI:   InChI=1/C7H15NO/c1-2-8-6-7-4-3-5-9-7/h7-8H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.37971  SlogP: 0.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776586  Sterimol/B1: 2.82253  Sterimol/B2: 2.85801  Sterimol/B3: 2.93005
  Sterimol/B4: 3.79695  Sterimol/L: 11.9131 
 
 Surface and Volume Properties
  Accessible surface: 350.812  Positive charged surface: 293.707  Negative charged surface: 57.1055  Volume: 147.375
  Hydrophobic surface: 297.132  Hydrophilic surface: 53.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02380167
NCID-ZINC02170194