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NCID-ZINC04582273

 MMsINC code: MMs02391803
Type: Ionized
Formula: C20H15O5-
SMILES:   O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C20H16O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-2,5-10,13-14,21H,3-4H2,(H,23,24)/p-1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.335 g/mol  logS: -4.0995  SlogP: 1.8933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114372  Sterimol/B1: 2.75621  Sterimol/B2: 2.94787  Sterimol/B3: 4.10528
  Sterimol/B4: 10.0447  Sterimol/L: 12.5446 
 
 Surface and Volume Properties
  Accessible surface: 524.062  Positive charged surface: 275.901  Negative charged surface: 244.995  Volume: 303.5
  Hydrophobic surface: 338.813  Hydrophilic surface: 185.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02391802
NCID-ZINC04582273