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CHEMDIV-ZINC02456258

 MMsINC code: MMs00876137
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1c2c(OCC1CNC(=O)Cc1c3c(n(C)c1C(O)=O)cccc3)cccc2
InChI:   InChI=1/C21H20N2O5/c1-23-16-7-3-2-6-14(16)15(20(23)21(25)26)10-19(24)22-11-13-12-27-17-8-4-5-9-18(17)28-13/h2-9,13H,10-12H2,1H3,(H,22,24)(H,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -3.94265  SlogP: 2.73437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046857  Sterimol/B1: 3.47928  Sterimol/B2: 3.82968  Sterimol/B3: 4.21258
  Sterimol/B4: 7.27758  Sterimol/L: 18.4214 
 
 Surface and Volume Properties
  Accessible surface: 651.56  Positive charged surface: 427.686  Negative charged surface: 220.249  Volume: 353
  Hydrophobic surface: 517.016  Hydrophilic surface: 134.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00876138
CHEMDIV-ZINC02456258