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ACROSORGANICS-ZINC01694314

 MMsINC code: MMs00011251
Type: Neutral
Formula: C8H14O
SMILES:   OCCC#CCCCC
InChI:   InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -2.06463  SlogP: 1.56241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353933  Sterimol/B1: 2.34676  Sterimol/B2: 2.37494  Sterimol/B3: 2.37602
  Sterimol/B4: 3.62389  Sterimol/L: 14.1413 
 
 Surface and Volume Properties
  Accessible surface: 375.971  Positive charged surface: 290.456  Negative charged surface: 85.5147  Volume: 152.125
  Hydrophobic surface: 267.045  Hydrophilic surface: 108.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.