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NCID-ZINC01645057

 MMsINC code: MMs02286049
Type: Neutral
Formula: C20H17NO7
SMILES:   O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(O)=O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H17NO7/c22-18-6-3-13(20(23)24)21(18)19(11-1-4-14-16(7-11)27-9-25-14)12-2-5-15-17(8-12)28-10-26-15/h1-2,4-5,7-8,13,19H,3,6,9-10H2,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.356 g/mol  logS: -3.33149  SlogP: 2.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15575  Sterimol/B1: 3.10235  Sterimol/B2: 4.74992  Sterimol/B3: 5.60053
  Sterimol/B4: 6.73818  Sterimol/L: 14.4525 
 
 Surface and Volume Properties
  Accessible surface: 576.489  Positive charged surface: 373.834  Negative charged surface: 202.655  Volume: 331.125
  Hydrophobic surface: 363.531  Hydrophilic surface: 212.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02286050
NCID-ZINC01645057