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CHEMSTAR-ZINC04017064

 MMsINC code: MMs01087866
Type: Neutral
Formula: C20H23N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)N
InChI:   InChI=1/C20H23N3O5/c1-13(22-20(27)28-12-15-5-3-2-4-6-15)19(26)23-17(18(21)25)11-14-7-9-16(24)10-8-14/h2-10,13,17,24H,11-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -3.85359  SlogP: 1.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616208  Sterimol/B1: 2.62807  Sterimol/B2: 4.73235  Sterimol/B3: 5.40389
  Sterimol/B4: 7.57354  Sterimol/L: 18.1318 
 
 Surface and Volume Properties
  Accessible surface: 675.835  Positive charged surface: 408.133  Negative charged surface: 267.702  Volume: 365.625
  Hydrophobic surface: 424.382  Hydrophilic surface: 251.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.