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PUBCHEM-ZINC02004649

 MMsINC code: MMs02845316
Type: Neutral
Formula: C10H19NO
SMILES:   OCC#CCCCN(CC)CC
InChI:   InChI=1/C10H19NO/c1-3-11(4-2)9-7-5-6-8-10-12/h12H,3-5,7,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -0.95224  SlogP: 1.10411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656732  Sterimol/B1: 2.14502  Sterimol/B2: 2.51722  Sterimol/B3: 4.14908
  Sterimol/B4: 6.61393  Sterimol/L: 14.1358 
 
 Surface and Volume Properties
  Accessible surface: 441.384  Positive charged surface: 332.42  Negative charged surface: 108.964  Volume: 198.75
  Hydrophobic surface: 289.06  Hydrophilic surface: 152.324
 
 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


MMs02845317
PUBCHEM-ZINC02004649