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NCID-ZINC03872805

 MMsINC code: MMs02381520
Type: Neutral
Formula: C22H32N2O6
SMILES:   Oc1cc(ccc1O)C(O)CNCCCCCCNCC(O)c1cc(O)c(O)cc1
InChI:   InChI=1/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.506 g/mol  logS: -1.61442  SlogP: 2.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181077  Sterimol/B1: 2.85628  Sterimol/B2: 3.18535  Sterimol/B3: 3.82299
  Sterimol/B4: 5.56395  Sterimol/L: 27.1804 
 
 Surface and Volume Properties
  Accessible surface: 785.715  Positive charged surface: 559.191  Negative charged surface: 226.524  Volume: 412.625
  Hydrophobic surface: 487.434  Hydrophilic surface: 298.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02381521
NCID-ZINC03872805