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ENAMINE-ZINC06904388

 MMsINC code: MMs01712044
Type: Ionized
Formula: C22H30NO4+
SMILES:   O(CC(O)C[NH2+]CCc1ccc(OC)cc1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C22H29NO4/c1-4-5-18-8-11-21(22(14-18)26-3)27-16-19(24)15-23-13-12-17-6-9-20(25-2)10-7-17/h4-11,14,19,23-24H,12-13,15-16H2,1-3H3/p+1/b5-4+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.485 g/mol  logS: -4.33249  SlogP: 2.28267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597954  Sterimol/B1: 2.50111  Sterimol/B2: 2.76348  Sterimol/B3: 6.11308
  Sterimol/B4: 7.45835  Sterimol/L: 23.0431 
 
 Surface and Volume Properties
  Accessible surface: 732.914  Positive charged surface: 549.238  Negative charged surface: 183.676  Volume: 388.625
  Hydrophobic surface: 660.712  Hydrophilic surface: 72.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01712043
ENAMINE-ZINC06904388