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PUBCHEM-ZINC06521090

 MMsINC code: MMs03779489
Type: Neutral
Formula: C20H18N2O7
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C(N)C(=O)/C(=C(/O)\N)/C2=
O
InChI:   InChI=1/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,28-29H,5,21-22H2,1H3/b19-13+/t9-,14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.371 g/mol  logS: -3.81506  SlogP: -0.14711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216072  Sterimol/B1: 1.97832  Sterimol/B2: 3.73745  Sterimol/B3: 6.10328
  Sterimol/B4: 7.59518  Sterimol/L: 14.1461 
 
 Surface and Volume Properties
  Accessible surface: 564.591  Positive charged surface: 355.278  Negative charged surface: 198.185  Volume: 332.625
  Hydrophobic surface: 254.469  Hydrophilic surface: 310.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.