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CHEMDIV-ZINC00209066

 MMsINC code: MMs00840030
Type: Ionized
Formula: C17H23O4-
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)/p-1/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.367 g/mol  logS: -2.90883  SlogP: 2.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165338  Sterimol/B1: 2.15809  Sterimol/B2: 2.70152  Sterimol/B3: 4.71425
  Sterimol/B4: 8.71032  Sterimol/L: 14.0552 
 
 Surface and Volume Properties
  Accessible surface: 537.992  Positive charged surface: 373.727  Negative charged surface: 164.265  Volume: 298.125
  Hydrophobic surface: 403.086  Hydrophilic surface: 134.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00840029
CHEMDIV-ZINC00209066