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PUBCHEM-ZINC01810980

 MMsINC code: MMs02821414
Type: Ionized
Formula: C25H30NO5+
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(O)C[NH+]1CCC(CC1)C)cc2
InChI:   InChI=1/C25H29NO5/c1-17-8-10-26(11-9-17)14-19(27)15-29-20-6-7-22-23(13-20)30-16-24(25(22)28)31-21-5-3-4-18(2)12-21/h3-7,12-13,16-17,19,27H,8-11,14-15H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.517 g/mol  logS: -5.76516  SlogP: 2.54502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301975  Sterimol/B1: 2.31347  Sterimol/B2: 2.49268  Sterimol/B3: 5.23548
  Sterimol/B4: 7.47747  Sterimol/L: 23.5241 
 
 Surface and Volume Properties
  Accessible surface: 757.865  Positive charged surface: 520.843  Negative charged surface: 237.022  Volume: 422.125
  Hydrophobic surface: 645.058  Hydrophilic surface: 112.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02821413
PUBCHEM-ZINC01810980