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IBS-ZINC04028975

 MMsINC code: MMs01875714
Type: Ionized
Formula: C25H38NO5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(OCC1C2[NH+](CC(C2)C2CCCCC2)CCC1)=O
InChI:   InChI=1/C25H37NO5/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)31-16-18-10-7-11-26-15-20(12-21(18)26)17-8-5-4-6-9-17/h13-14,17-18,20-21H,4-12,15-16H2,1-3H3/p+1/t18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.581 g/mol  logS: -5.64817  SlogP: 3.1329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622564  Sterimol/B1: 2.10975  Sterimol/B2: 2.50255  Sterimol/B3: 5.68118
  Sterimol/B4: 8.86125  Sterimol/L: 21.2333 
 
 Surface and Volume Properties
  Accessible surface: 760.978  Positive charged surface: 648.591  Negative charged surface: 112.387  Volume: 443.375
  Hydrophobic surface: 690.556  Hydrophilic surface: 70.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01875713
IBS-ZINC04028975