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NCID-ZINC01640047

 MMsINC code: MMs02282162
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C\C1C(CCC=C1C)(C)C)CC
InChI:   InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.94808  SlogP: 3.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111584  Sterimol/B1: 3.02819  Sterimol/B2: 3.5998  Sterimol/B3: 4.53401
  Sterimol/B4: 5.02668  Sterimol/L: 13.9489 
 
 Surface and Volume Properties
  Accessible surface: 450.946  Positive charged surface: 322.235  Negative charged surface: 128.71  Volume: 235.5
  Hydrophobic surface: 358.334  Hydrophilic surface: 92.612
 
 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


MMs02282163
NCID-ZINC01640047