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ASINEX-ZINC04831870

 MMsINC code: MMs00375182
Type: Neutral
Formula: C8H13NO2
SMILES:   O1CCN(CC1)CC#CCO
InChI:   InChI=1/C8H13NO2/c10-6-2-1-3-9-4-7-11-8-5-9/h10H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.50561  SlogP: -0.685692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826249  Sterimol/B1: 2.88319  Sterimol/B2: 3.11947  Sterimol/B3: 3.2276
  Sterimol/B4: 5.21573  Sterimol/L: 12.0372 
 
 Surface and Volume Properties
  Accessible surface: 372.694  Positive charged surface: 299.235  Negative charged surface: 73.4589  Volume: 161.75
  Hydrophobic surface: 245.108  Hydrophilic surface: 127.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00375183
ASINEX-ZINC04831870