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NCID-ZINC04557361

 MMsINC code: MMs02391300
Type: Neutral
Formula: C9H10O4
SMILES:   OC(=O)C=1C2CC(CC2)C=1C(O)=O
InChI:   InChI=1/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+

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Potential Energy
Epot(MMFF94)=40.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.46352  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282504  Sterimol/B1: 2.35177  Sterimol/B2: 4.08797  Sterimol/B3: 4.71611
  Sterimol/B4: 5.39245  Sterimol/L: 8.78748 
 
 Surface and Volume Properties
  Accessible surface: 346.522  Positive charged surface: 239.492  Negative charged surface: 107.03  Volume: 160.5
  Hydrophobic surface: 177.177  Hydrophilic surface: 169.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02391301
NCID-ZINC04557361