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NCID-ZINC01681511

 MMsINC code: MMs02315394
Type: Neutral
Formula: C10H12O4
SMILES:   O(C)C1=CC=CC(=O)C1(O)CC(=O)C
InChI:   InChI=1/C10H12O4/c1-7(11)6-10(13)8(12)4-3-5-9(10)14-2/h3-5,13H,6H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=52.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.18687  SlogP: 0.3658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.370025  Sterimol/B1: 2.77024  Sterimol/B2: 3.1821  Sterimol/B3: 4.94717
  Sterimol/B4: 6.22597  Sterimol/L: 10.1316 
 
 Surface and Volume Properties
  Accessible surface: 382.344  Positive charged surface: 250.699  Negative charged surface: 131.645  Volume: 182.5
  Hydrophobic surface: 285.909  Hydrophilic surface: 96.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.