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PUBCHEM-ZINC03746053

 MMsINC code: MMs03068181
Type: Ionized
Formula: C23H26NO4-
SMILES:   O(CC)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]
InChI:   InChI=1/C23H27NO4/c1-5-14(3)15-7-9-19-17(11-15)18(13-22(25)26)23(24-19)16-8-10-20(27-4)21(12-16)28-6-2/h7-12,14,24H,5-6,13H2,1-4H3,(H,25,26)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -6.80883  SlogP: 4.04807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512951  Sterimol/B1: 2.52797  Sterimol/B2: 5.06062  Sterimol/B3: 5.28095
  Sterimol/B4: 6.7273  Sterimol/L: 19.0795 
 
 Surface and Volume Properties
  Accessible surface: 692.681  Positive charged surface: 466.237  Negative charged surface: 221.064  Volume: 383.625
  Hydrophobic surface: 526.148  Hydrophilic surface: 166.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs03068180
PUBCHEM-ZINC03746053