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ENAMINE-ZINC07014906

 MMsINC code: MMs01720492
Type: Ionized
Formula: C22H30NO5+
SMILES:   O(CC(O)C[NH2+]Cc1cc(OC)c(OC)cc1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C22H29NO5/c1-5-6-16-7-10-20(22(11-16)27-4)28-15-18(24)14-23-13-17-8-9-19(25-2)21(12-17)26-3/h5-12,18,23-24H,13-15H2,1-4H3/p+1/b6-5+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.484 g/mol  logS: -4.3214  SlogP: 2.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561287  Sterimol/B1: 3.18678  Sterimol/B2: 4.32614  Sterimol/B3: 5.3508
  Sterimol/B4: 5.96189  Sterimol/L: 23.1924 
 
 Surface and Volume Properties
  Accessible surface: 763.245  Positive charged surface: 603.704  Negative charged surface: 159.541  Volume: 398.625
  Hydrophobic surface: 676.075  Hydrophilic surface: 87.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01720491
ENAMINE-ZINC07014906