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ACROSORGANICS-ZINC01693400

 MMsINC code: MMs00011193
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(CCCN(CC)CC)C
InChI:   InChI=1/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.56525  SlogP: 1.6974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767696  Sterimol/B1: 2.16958  Sterimol/B2: 2.54621  Sterimol/B3: 3.57837
  Sterimol/B4: 6.61786  Sterimol/L: 12.1821 
 
 Surface and Volume Properties
  Accessible surface: 407.406  Positive charged surface: 301.744  Negative charged surface: 105.662  Volume: 184.25
  Hydrophobic surface: 321.758  Hydrophilic surface: 85.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00011194
ACROSORGANICS-ZINC01693400