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PUBCHEM-ZINC03875521

 MMsINC code: MMs03083053
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C\C1C(C)(C)C(CC=C1C)C)C
InChI:   InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.26153  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134175  Sterimol/B1: 2.855  Sterimol/B2: 2.89369  Sterimol/B3: 3.81921
  Sterimol/B4: 6.6817  Sterimol/L: 13.0167 
 
 Surface and Volume Properties
  Accessible surface: 443.421  Positive charged surface: 290.737  Negative charged surface: 152.685  Volume: 234.625
  Hydrophobic surface: 340.125  Hydrophilic surface: 103.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03083054
PUBCHEM-ZINC03875521