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CHEMDIV-ZINC00209070

 MMsINC code: MMs00840035
Type: Neutral
Formula: C17H24O4
SMILES:   O1CCC(CC1(C)C)C(CC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H24O4/c1-17(2)11-13(8-9-21-17)15(10-16(18)19)12-4-6-14(20-3)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,18,19)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.64838  SlogP: 3.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177598  Sterimol/B1: 2.11532  Sterimol/B2: 2.96964  Sterimol/B3: 4.45382
  Sterimol/B4: 9.15541  Sterimol/L: 13.5762 
 
 Surface and Volume Properties
  Accessible surface: 528.81  Positive charged surface: 390.43  Negative charged surface: 138.38  Volume: 292.75
  Hydrophobic surface: 391.24  Hydrophilic surface: 137.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00840036
CHEMDIV-ZINC00209070