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MAYBRIDGE-ZINC04277307

MMsINC code: MMs02162745

Type: Ionized
Formula: C15H19O2-
SMILES:   O=C([O-])c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C15H20O2/c1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h5-6,9H,7-8H2,1-4H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.315 g/mol  logS: -5.55185  SlogP: 2.3991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237456  Sterimol/B1: 2.62576  Sterimol/B2: 2.92034  Sterimol/B3: 4.7121
  Sterimol/B4: 6.87626  Sterimol/L: 11.5366 
 
 Surface and Volume Properties
  Accessible surface: 437.894  Positive charged surface: 265.14  Negative charged surface: 172.754  Volume: 244.875
  Hydrophobic surface: 288.356  Hydrophilic surface: 149.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02162744
MAYBRIDGE-ZINC04277307