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IBS-ZINC02098978

 MMsINC code: MMs01784448
Type: Neutral
Formula: C20H17NO6
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C20H17NO6/c1-11-15(22)8-7-14-13(10-17(24)27-19(11)14)9-16(23)21-18(20(25)26)12-5-3-2-4-6-12/h2-8,10,18,22H,9H2,1H3,(H,21,23)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -4.39734  SlogP: 2.43072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671275  Sterimol/B1: 2.96518  Sterimol/B2: 4.6715  Sterimol/B3: 4.81556
  Sterimol/B4: 5.74434  Sterimol/L: 17.8269 
 
 Surface and Volume Properties
  Accessible surface: 609.949  Positive charged surface: 349.072  Negative charged surface: 260.877  Volume: 327.625
  Hydrophobic surface: 397.71  Hydrophilic surface: 212.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01784449
IBS-ZINC02098978