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IBS-ZINC03985147

 MMsINC code: MMs01873316
Type: Neutral
Formula: C21H21N3O6
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N3O6/c1-12(25)17(20(28)29)23-18(26)16(11-13-7-3-2-4-8-13)24-19(27)14-9-5-6-10-15(14)22-21(24)30/h2-10,12,16-17,25H,11H2,1H3,(H,22,30)(H,23,26)(H,28,29)/t12-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -3.95436  SlogP: 1.23577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124525  Sterimol/B1: 2.79175  Sterimol/B2: 3.19472  Sterimol/B3: 5.22537
  Sterimol/B4: 8.66517  Sterimol/L: 15.5515 
 
 Surface and Volume Properties
  Accessible surface: 631.656  Positive charged surface: 361.281  Negative charged surface: 270.375  Volume: 366.5
  Hydrophobic surface: 408.805  Hydrophilic surface: 222.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01873317
IBS-ZINC03985147