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NCID-ZINC01714058

 MMsINC code: MMs02340415
Type: Ionized
Formula: C11H11O5-
SMILES:   O1C(C1C(=O)[O-])c1cc(OC)c(OC)cc1
InChI:   InChI=1/C11H12O5/c1-14-7-4-3-6(5-8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)/p-1/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.204 g/mol  logS: -2.00697  SlogP: -0.0109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470202  Sterimol/B1: 2.85403  Sterimol/B2: 3.21095  Sterimol/B3: 3.27614
  Sterimol/B4: 6.59812  Sterimol/L: 14.1357 
 
 Surface and Volume Properties
  Accessible surface: 430.249  Positive charged surface: 278.397  Negative charged surface: 151.852  Volume: 203.875
  Hydrophobic surface: 302.814  Hydrophilic surface: 127.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02340414
NCID-ZINC01714058