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NCID-ZINC01717408

 MMsINC code: MMs02342844
Type: Neutral
Formula: C16H22O3
SMILES:   O=C1CC(C)C2(CC(CCC2=C1)=C(C)C)C(OC)=O
InChI:   InChI=1/C16H22O3/c1-10(2)12-5-6-13-8-14(17)7-11(3)16(13,9-12)15(18)19-4/h8,11H,5-7,9H2,1-4H3/t11-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -3.12583  SlogP: 3.2014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.360211  Sterimol/B1: 2.40703  Sterimol/B2: 3.52173  Sterimol/B3: 5.60403
  Sterimol/B4: 5.99161  Sterimol/L: 12.4139 
 
 Surface and Volume Properties
  Accessible surface: 456.464  Positive charged surface: 305.839  Negative charged surface: 150.626  Volume: 266.375
  Hydrophobic surface: 376.159  Hydrophilic surface: 80.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.