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PUBCHEM-ZINC02002073

 MMsINC code: MMs02844039
Type: Neutral
Formula: C20H23NO7
SMILES:   O1c2c(C(=O)C(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2CN(CC)CC
InChI:   InChI=1/C20H23NO7/c1-3-21(4-2)9-11-13(23)8-15(25)16-17(26)18(27)19(28-20(11)16)10-5-6-12(22)14(24)7-10/h5-8,18-19,22-25,27H,3-4,9H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.404 g/mol  logS: -2.53244  SlogP: 2.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131681  Sterimol/B1: 2.13414  Sterimol/B2: 2.44004  Sterimol/B3: 5.94572
  Sterimol/B4: 9.12459  Sterimol/L: 14.5694 
 
 Surface and Volume Properties
  Accessible surface: 609.591  Positive charged surface: 412.8  Negative charged surface: 196.791  Volume: 351.25
  Hydrophobic surface: 316.921  Hydrophilic surface: 292.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02844040
PUBCHEM-ZINC02002073