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IBS-ZINC02351198

 MMsINC code: MMs01840425
Type: Ionized
Formula: C24H30NO6+
SMILES:   O\1c2c(ccc(O)c2C[NH+](CCOC)CCOC)C(=O)/C/1=C\c1ccccc1OCC
InChI:   InChI=1/C24H29NO6/c1-4-30-21-8-6-5-7-17(21)15-22-23(27)18-9-10-20(26)19(24(18)31-22)16-25(11-13-28-2)12-14-29-3/h5-10,15,26H,4,11-14,16H2,1-3H3/p+1/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.505 g/mol  logS: -4.69647  SlogP: 2.3512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855433  Sterimol/B1: 2.16002  Sterimol/B2: 4.59876  Sterimol/B3: 4.60598
  Sterimol/B4: 8.93011  Sterimol/L: 18.3838 
 
 Surface and Volume Properties
  Accessible surface: 738.727  Positive charged surface: 584.394  Negative charged surface: 154.333  Volume: 425
  Hydrophobic surface: 650.8  Hydrophilic surface: 87.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01840424
IBS-ZINC02351198