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ACROSORGANICS-ZINC02004415

 MMsINC code: MMs00012276
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N(CCC)CCC)C
InChI:   InChI=1/C8H17NO/c1-4-6-9(7-5-2)8(3)10/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.84772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.72244  SlogP: 1.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113336  Sterimol/B1: 2.7828  Sterimol/B2: 2.90445  Sterimol/B3: 3.40061
  Sterimol/B4: 5.35105  Sterimol/L: 11.055 
 
 Surface and Volume Properties
  Accessible surface: 373.079  Positive charged surface: 268.461  Negative charged surface: 104.619  Volume: 167.5
  Hydrophobic surface: 291.025  Hydrophilic surface: 82.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.