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NCID-ZINC04726474

 MMsINC code: MMs02398439
Type: Neutral
Formula: C8H15NO
SMILES:   O=CCCC1NCCCC1
InChI:   InChI=1/C8H15NO/c10-7-3-5-8-4-1-2-6-9-8/h7-9H,1-6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.50193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.22787  SlogP: 1.1076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11232  Sterimol/B1: 2.68855  Sterimol/B2: 2.80177  Sterimol/B3: 3.12316
  Sterimol/B4: 4.87578  Sterimol/L: 11.4472 
 
 Surface and Volume Properties
  Accessible surface: 348.251  Positive charged surface: 275.824  Negative charged surface: 72.4271  Volume: 156.5
  Hydrophobic surface: 268.521  Hydrophilic surface: 79.73
 
 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


MMs02398440
NCID-ZINC04726474