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ANALYTICONDISCOVERY-ZINC04235426

 MMsINC code: MMs00031417
Type: Neutral
Formula: C26H25N3O6
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NC(=O)Nc2ccc(cc2)C(=O)C)
C1
InChI:   InChI=1/C26H25N3O6/c1-15(30)16-9-11-18(12-10-16)27-25(31)28-21-13-33-24-22(14-34-23(21)24)35-26(32)29-20-8-4-6-17-5-2-3-7-19(17)20/h2-12,21-24H,13-14H2,1H3,(H,29,32)(H2,27,28,31)/t21-,22+,23+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=130.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.501 g/mol  logS: -6.27455  SlogP: 3.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199746  Sterimol/B1: 3.6192  Sterimol/B2: 4.20667  Sterimol/B3: 4.40919
  Sterimol/B4: 5.66875  Sterimol/L: 26.1766 
 
 Surface and Volume Properties
  Accessible surface: 785.639  Positive charged surface: 491.649  Negative charged surface: 284.064  Volume: 434.75
  Hydrophobic surface: 612.052  Hydrophilic surface: 173.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.