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PUBCHEM-ZINC05247960

 MMsINC code: MMs03227679
Type: Neutral
Formula: C21H20N2O6
SMILES:   O1CCCOc2c1cc(cc2)-c1c(n[nH]c1C(O)=O)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C21H20N2O6/c1-2-11-8-13(15(25)10-14(11)24)19-18(20(21(26)27)23-22-19)12-4-5-16-17(9-12)29-7-3-6-28-16/h4-5,8-10,24-25H,2-3,6-7H2,1H3,(H,22,23)(H,26,27)

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Potential Energy
Epot(MMFF94)=94.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -5.16796  SlogP: 3.57677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148744  Sterimol/B1: 2.24919  Sterimol/B2: 2.48187  Sterimol/B3: 6.28921
  Sterimol/B4: 9.77456  Sterimol/L: 14.7348 
 
 Surface and Volume Properties
  Accessible surface: 627.115  Positive charged surface: 429.275  Negative charged surface: 197.84  Volume: 357.125
  Hydrophobic surface: 359.277  Hydrophilic surface: 267.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03227680
PUBCHEM-ZINC05247960