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PUBCHEM-ZINC06973503

 MMsINC code: MMs03907785
Type: Ionized
Formula: C31H37FN3O6+
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1oc(cc1)C[NH+]1CCOCC1)Cc1ccc(OC)cc1)C(=
O)NCC1OCCC1
InChI:   InChI=1/C31H36FN3O6/c1-38-25-10-4-22(5-11-25)20-35(31(37)28-13-12-27(41-28)21-34-14-17-39-18-15-34)29(23-6-8-24(32)9-7-23)30(36)33-19-26-3-2-16-40-26/h4-13,26,29H,2-3,14-21H2,1H3,(H,33,36)/p+1/t26-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.65 g/mol  logS: -6.2168  SlogP: 3.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143389  Sterimol/B1: 2.45422  Sterimol/B2: 4.4734  Sterimol/B3: 6.47775
  Sterimol/B4: 12.2067  Sterimol/L: 20.1462 
 
 Surface and Volume Properties
  Accessible surface: 833.938  Positive charged surface: 625.551  Negative charged surface: 208.387  Volume: 546.875
  Hydrophobic surface: 719.685  Hydrophilic surface: 114.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03907784
PUBCHEM-ZINC06973503