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MAYBRIDGE-ZINC00084047

 MMsINC code: MMs02129348
Type: Ionized
Formula: C9H11O2-
SMILES:   O=C([O-])C1(C2CC(C1)C=C2)C
InChI:   InChI=1/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/p-1/t6-,7+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.185 g/mol  logS: -1.15198  SlogP: 0.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.485385  Sterimol/B1: 2.31607  Sterimol/B2: 3.37115  Sterimol/B3: 3.79297
  Sterimol/B4: 4.86307  Sterimol/L: 8.52901 
 
 Surface and Volume Properties
  Accessible surface: 319.914  Positive charged surface: 200.676  Negative charged surface: 119.238  Volume: 152
  Hydrophobic surface: 207.448  Hydrophilic surface: 112.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02129347
MAYBRIDGE-ZINC00084047