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NCID-ZINC05922220

 MMsINC code: MMs02511134
Type: Neutral
Formula: C18H21N3O6
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1c1ccc(OC)cc1
InChI:   InChI=1/C18H21N3O6/c1-10-8-20(18(23)19-16(10)22)15-7-13-14(27-15)9-26-17(21(13)24)11-3-5-12(25-2)6-4-11/h3-6,8,13-15,17,24H,7,9H2,1-2H3,(H,19,22,23)/t13-,14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.381 g/mol  logS: -2.25881  SlogP: 1.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600742  Sterimol/B1: 2.30124  Sterimol/B2: 2.78472  Sterimol/B3: 5.58736
  Sterimol/B4: 5.7537  Sterimol/L: 19.2827 
 
 Surface and Volume Properties
  Accessible surface: 600.497  Positive charged surface: 402.116  Negative charged surface: 198.381  Volume: 331.375
  Hydrophobic surface: 433.797  Hydrophilic surface: 166.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.