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NCID-ZINC05766189

 MMsINC code: MMs02496756
Type: Ionized
Formula: C25H21O7-
SMILES:   o1c(ccc1\C=C(\C(OC)=O)/c1ccc(OC)cc1)\C=C(/C(=O)[O-])\c1ccc(O
C)cc1
InChI:   InChI=1/C25H22O7/c1-29-18-8-4-16(5-9-18)22(24(26)27)14-20-12-13-21(32-20)15-23(25(28)31-3)17-6-10-19(30-2)11-7-17/h4-15H,1-3H3,(H,26,27)/p-1/b22-14+,23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.436 g/mol  logS: -6.56833  SlogP: 3.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111627  Sterimol/B1: 2.58284  Sterimol/B2: 3.30244  Sterimol/B3: 5.27868
  Sterimol/B4: 10.0563  Sterimol/L: 16.4241 
 
 Surface and Volume Properties
  Accessible surface: 731.826  Positive charged surface: 489.046  Negative charged surface: 242.78  Volume: 410.75
  Hydrophobic surface: 594.102  Hydrophilic surface: 137.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02496755
NCID-ZINC05766189