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APOLLO-ZINC01693939

 MMsINC code: MMs00049834
Type: Neutral
Formula: C8H17NO
SMILES:   OCCCN1CCCCC1
InChI:   InChI=1/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.16858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.24181  SlogP: 0.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852892  Sterimol/B1: 2.82288  Sterimol/B2: 3.15972  Sterimol/B3: 3.4883
  Sterimol/B4: 4.16771  Sterimol/L: 12.1776 
 
 Surface and Volume Properties
  Accessible surface: 362.983  Positive charged surface: 310.514  Negative charged surface: 52.4688  Volume: 161.875
  Hydrophobic surface: 307.819  Hydrophilic surface: 55.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00049835
APOLLO-ZINC01693939