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NCID-ZINC01732457

 MMsINC code: MMs02355199
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CCCC1)CCC
InChI:   InChI=1/C8H15NO/c1-2-5-8(10)9-6-3-4-7-9/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.41398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.93385  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063514  Sterimol/B1: 2.76982  Sterimol/B2: 2.91326  Sterimol/B3: 2.97741
  Sterimol/B4: 4.15966  Sterimol/L: 12.0376 
 
 Surface and Volume Properties
  Accessible surface: 356.828  Positive charged surface: 283.812  Negative charged surface: 73.0162  Volume: 158.625
  Hydrophobic surface: 300.416  Hydrophilic surface: 56.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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: no related molecules available.