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IBS-ZINC02098976

 MMsINC code: MMs01784446
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.284 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: 0.0758376  Sterimol/B1: 3.21546  Sterimol/B2: 4.35838  Sterimol/B3: 4.63133
  Sterimol/B4: 6.03241  Sterimol/L: 16.85 
 
 Surface and Volume Properties
  Accessible surface: 615.013  Positive charged surface: 347.685  Negative charged surface: 267.328  Volume: 329.25
  Hydrophobic surface: 401.717  Hydrophilic surface: 213.296
 
 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


MMs01784447
IBS-ZINC02098976