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PUBCHEM-ZINC05767932

 MMsINC code: MMs03380473
Type: Neutral
Formula: C10H14O
SMILES:   O=C1CCCC1CC#CCC
InChI:   InChI=1/C10H14O/c1-2-3-4-6-9-7-5-8-10(9)11/h9H,2,5-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -1.75886  SlogP: 2.15911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658189  Sterimol/B1: 2.71826  Sterimol/B2: 3.38059  Sterimol/B3: 3.4912
  Sterimol/B4: 3.84288  Sterimol/L: 13.0434 
 
 Surface and Volume Properties
  Accessible surface: 384.876  Positive charged surface: 283.621  Negative charged surface: 101.255  Volume: 171.75
  Hydrophobic surface: 304.093  Hydrophilic surface: 80.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.