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NCID-ZINC04428995

 MMsINC code: MMs02387161
Type: Neutral
Formula: C16H24O
SMILES:   Oc1ccc(cc1)C1CC(CCC1C)C(C)C
InChI:   InChI=1/C16H24O/c1-11(2)14-5-4-12(3)16(10-14)13-6-8-15(17)9-7-13/h6-9,11-12,14,16-17H,4-5,10H2,1-3H3/t12-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.367 g/mol  logS: -6.03179  SlogP: 4.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14436  Sterimol/B1: 2.43373  Sterimol/B2: 2.83697  Sterimol/B3: 5.16027
  Sterimol/B4: 6.56753  Sterimol/L: 14.0713 
 
 Surface and Volume Properties
  Accessible surface: 467.369  Positive charged surface: 325.203  Negative charged surface: 142.166  Volume: 257.5
  Hydrophobic surface: 360.008  Hydrophilic surface: 107.361
 
 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.