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PUBCHEM-ZINC02526388

 MMsINC code: MMs02893711
Type: Ionized
Formula: C24H27N2O5+
SMILES:   O(CC[NH2+]CC(O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccc(O)cc1OC
InChI:   InChI=1/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.645  SlogP: 2.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290632  Sterimol/B1: 2.26402  Sterimol/B2: 4.70628  Sterimol/B3: 5.22965
  Sterimol/B4: 6.58447  Sterimol/L: 18.4291 
 
 Surface and Volume Properties
  Accessible surface: 701.39  Positive charged surface: 466.953  Negative charged surface: 224.052  Volume: 409.75
  Hydrophobic surface: 583.687  Hydrophilic surface: 117.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02893710
PUBCHEM-ZINC02526388