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PUBCHEM-ZINC04217622

 MMsINC code: MMs03102468
Type: Ionized
Formula: C17H13O5-
SMILES:   O1c2c(cc(cc2)C(=O)[O-])C(=O)c2cc(OC(C)C)ccc12
InChI:   InChI=1/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.286 g/mol  logS: -4.94129  SlogP: 2.174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223422  Sterimol/B1: 2.22925  Sterimol/B2: 3.99251  Sterimol/B3: 4.30378
  Sterimol/B4: 4.69088  Sterimol/L: 17.3759 
 
 Surface and Volume Properties
  Accessible surface: 515.971  Positive charged surface: 277.872  Negative charged surface: 238.098  Volume: 271
  Hydrophobic surface: 350.06  Hydrophilic surface: 165.911
 
 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:


MMs03102467
PUBCHEM-ZINC04217622