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ANALYTICONDISCOVERY-ZINC04259159

 MMsINC code: MMs00033751
Type: Neutral
Formula: C21H23N3O7
SMILES:   o1nc(C)c(C(=O)NC2C3OCC(OC(=O)Nc4ccc(cc4)C(=O)C)C3OC2)c1C
InChI:   InChI=1/C21H23N3O7/c1-10-17(12(3)31-24-10)20(26)23-15-8-28-19-16(9-29-18(15)19)30-21(27)22-14-6-4-13(5-7-14)11(2)25/h4-7,15-16,18-19H,8-9H2,1-3H3,(H,22,27)(H,23,26)/t15-,16+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=120.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.429 g/mol  logS: -3.77262  SlogP: 2.00734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030582  Sterimol/B1: 2.0357  Sterimol/B2: 3.45687  Sterimol/B3: 3.95847
  Sterimol/B4: 7.077  Sterimol/L: 23.0713 
 
 Surface and Volume Properties
  Accessible surface: 719.136  Positive charged surface: 442.137  Negative charged surface: 277  Volume: 386.625
  Hydrophobic surface: 534.55  Hydrophilic surface: 184.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.