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PUBCHEM-ZINC06735805

 MMsINC code: MMs03849776
Type: Ionized
Formula: C23H29N2O5+
SMILES:   O(C)c1cc(O)ccc1C[NH+]1CCC(CC1)C(=O)NC(C(OC)=O)c1ccccc1
InChI:   InChI=1/C23H28N2O5/c1-29-20-14-19(26)9-8-18(20)15-25-12-10-17(11-13-25)22(27)24-21(23(28)30-2)16-6-4-3-5-7-16/h3-9,14,17,21,26H,10-13,15H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -3.57787  SlogP: 1.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152719  Sterimol/B1: 2.26262  Sterimol/B2: 4.86908  Sterimol/B3: 5.26537
  Sterimol/B4: 8.13676  Sterimol/L: 18.2027 
 
 Surface and Volume Properties
  Accessible surface: 729.128  Positive charged surface: 528.446  Negative charged surface: 200.683  Volume: 410.25
  Hydrophobic surface: 603.604  Hydrophilic surface: 125.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03849775
PUBCHEM-ZINC06735805