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NCID-ZINC04722329

 MMsINC code: MMs02397556
Type: Neutral
Formula: C11H12O4
SMILES:   OC1C2C(C(C=CC2)C(O)=O)C(=O)C=C1
InChI:   InChI=1/C11H12O4/c12-8-4-5-9(13)10-6(8)2-1-3-7(10)11(14)15/h1,3-8,10,12H,2H2,(H,14,15)/t6-,7-,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -0.49572  SlogP: 0.3793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0927844  Sterimol/B1: 2.79086  Sterimol/B2: 2.82539  Sterimol/B3: 3.10756
  Sterimol/B4: 6.64233  Sterimol/L: 11.2727 
 
 Surface and Volume Properties
  Accessible surface: 374.54  Positive charged surface: 228.643  Negative charged surface: 145.897  Volume: 185.5
  Hydrophobic surface: 179.047  Hydrophilic surface: 195.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02397557
NCID-ZINC04722329