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PUBCHEM-ZINC02528510

 MMsINC code: MMs02893915
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCNCC(O)COc1c2c3c([nH]c2ccc1)cccc3)c1cc(O)ccc1OC
InChI:   InChI=1/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)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/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.66939  SlogP: 3.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541593  Sterimol/B1: 2.30433  Sterimol/B2: 3.9458  Sterimol/B3: 7.03265
  Sterimol/B4: 7.50957  Sterimol/L: 20.1947 
 
 Surface and Volume Properties
  Accessible surface: 754.934  Positive charged surface: 512.22  Negative charged surface: 232.302  Volume: 405.375
  Hydrophobic surface: 621.812  Hydrophilic surface: 133.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02893916
PUBCHEM-ZINC02528510