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IFLAB-ZINC02700772

 MMsINC code: MMs01996096
Type: Neutral
Formula: C20H22N2O5
SMILES:   OC(CNC(CCC(O)=O)C(O)=O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H22N2O5/c23-13(11-21-16(20(26)27)9-10-19(24)25)12-22-17-7-3-1-5-14(17)15-6-2-4-8-18(15)22/h1-8,13,16,21,23H,9-12H2,(H,24,25)(H,26,27)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.05524  SlogP: 2.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630979  Sterimol/B1: 2.47044  Sterimol/B2: 3.35403  Sterimol/B3: 3.75638
  Sterimol/B4: 9.08203  Sterimol/L: 16.0272 
 
 Surface and Volume Properties
  Accessible surface: 638.633  Positive charged surface: 366.859  Negative charged surface: 260.917  Volume: 348.75
  Hydrophobic surface: 423.379  Hydrophilic surface: 215.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01996097
IFLAB-ZINC02700772