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AURORAFEINCHEMIE-ZINC04025743

 MMsINC code: MMs00461391
Type: Neutral
Formula: C13H22O
SMILES:   OC(CC=C)C1(CCC(=CC1C)C)C
InChI:   InChI=1/C13H22O/c1-5-6-12(14)13(4)8-7-10(2)9-11(13)3/h5,9,11-12,14H,1,6-8H2,2-4H3/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -2.13704  SlogP: 3.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155728  Sterimol/B1: 2.31772  Sterimol/B2: 2.88188  Sterimol/B3: 4.20565
  Sterimol/B4: 5.98635  Sterimol/L: 13.4811 
 
 Surface and Volume Properties
  Accessible surface: 419.869  Positive charged surface: 281.279  Negative charged surface: 138.59  Volume: 224
  Hydrophobic surface: 304.781  Hydrophilic surface: 115.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.