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ANALYTICONDISCOVERY-ZINC04235707

 MMsINC code: MMs00031519
Type: Neutral
Formula: C24H29N3O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C24H29N3O5/c1-15(2)17-8-10-18(11-9-17)26-24(29)32-20-14-31-21-19(13-30-22(20)21)27-23(28)25-12-16-6-4-3-5-7-16/h3-11,15,19-22H,12-14H2,1-2H3,(H,26,29)(H2,25,27,28)/t19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=81.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.512 g/mol  logS: -5.5328  SlogP: 3.6591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193382  Sterimol/B1: 2.4213  Sterimol/B2: 3.75568  Sterimol/B3: 4.65233
  Sterimol/B4: 4.82682  Sterimol/L: 26.1533 
 
 Surface and Volume Properties
  Accessible surface: 782.047  Positive charged surface: 537.45  Negative charged surface: 244.597  Volume: 423.625
  Hydrophobic surface: 596.241  Hydrophilic surface: 185.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.