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CHEMDIV-ZINC00453887

 MMsINC code: MMs00853685
Type: Ionized
Formula: C14H13O5-
SMILES:   O1c2c(ccc(OCC(=O)[O-])c2C)C(=CC1=O)CC
InChI:   InChI=1/C14H14O5/c1-3-9-6-13(17)19-14-8(2)11(5-4-10(9)14)18-7-12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.253 g/mol  logS: -4.08376  SlogP: 0.83612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460102  Sterimol/B1: 2.33989  Sterimol/B2: 2.37366  Sterimol/B3: 3.55129
  Sterimol/B4: 7.2678  Sterimol/L: 13.6747 
 
 Surface and Volume Properties
  Accessible surface: 469.102  Positive charged surface: 265.297  Negative charged surface: 203.805  Volume: 239.125
  Hydrophobic surface: 293.072  Hydrophilic surface: 176.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00853684
CHEMDIV-ZINC00453887