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PUBCHEM-ZINC03746117

 MMsINC code: MMs03068219
Type: Ionized
Formula: C27H26NO3-
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]
InChI:   InChI=1/C27H27NO3/c1-3-18(2)20-12-13-25-23(15-20)24(16-26(29)30)27(28-25)21-10-7-11-22(14-21)31-17-19-8-5-4-6-9-19/h4-15,18,28H,3,16-17H2,1-2H3,(H,29,30)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -8.19914  SlogP: 5.48617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475732  Sterimol/B1: 2.74109  Sterimol/B2: 3.28927  Sterimol/B3: 5.03968
  Sterimol/B4: 8.27128  Sterimol/L: 20.5793 
 
 Surface and Volume Properties
  Accessible surface: 743.351  Positive charged surface: 431.119  Negative charged surface: 307.393  Volume: 419.5
  Hydrophobic surface: 602.938  Hydrophilic surface: 140.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03068218
PUBCHEM-ZINC03746117