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AURORAFEINCHEMIE-ZINC02128880

 MMsINC code: MMs00451092
Type: Neutral
Formula: C16H22O
SMILES:   Oc1ccccc1C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C16H22O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h4-7,11,13,17H,8-10H2,1-3H3/t11-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.351 g/mol  logS: -5.6163  SlogP: 4.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237053  Sterimol/B1: 3.48231  Sterimol/B2: 3.52668  Sterimol/B3: 4.33057
  Sterimol/B4: 4.77113  Sterimol/L: 12.1778 
 
 Surface and Volume Properties
  Accessible surface: 423.776  Positive charged surface: 275.735  Negative charged surface: 148.041  Volume: 246
  Hydrophobic surface: 341.329  Hydrophilic surface: 82.447
 
 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.