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ANALYTICONDISCOVERY-ZINC04236516

 MMsINC code: MMs00032397
Type: Ionized
Formula: C28H29N2O5+
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C([NH2+]Cc2ccc(cc2)-c2cccc
c2)C1
InChI:   InChI=1/C28H28N2O5/c1-18(31)20-11-13-23(14-12-20)30-28(32)35-25-17-34-26-24(16-33-27(25)26)29-15-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-14,24-27,29H,15-17H2,1H3,(H,30,32)/p+1/t24-,25+,26+,27+/m0/s1

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Potential Energy
Epot(MMFF94)=115.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.549 g/mol  logS: -6.49585  SlogP: 3.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212895  Sterimol/B1: 2.5019  Sterimol/B2: 3.02281  Sterimol/B3: 5.00464
  Sterimol/B4: 5.57893  Sterimol/L: 28.2849 
 
 Surface and Volume Properties
  Accessible surface: 824.552  Positive charged surface: 524.806  Negative charged surface: 294.936  Volume: 463.75
  Hydrophobic surface: 680.488  Hydrophilic surface: 144.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00032396
ANALYTICONDISCOVERY-ZINC04236516