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PUBCHEM-ZINC03746006

 MMsINC code: MMs03068152
Type: Ionized
Formula: C27H26NO3-
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]
InChI:   InChI=1/C27H27NO3/c1-2-3-8-19-13-14-25-23(15-19)24(17-26(29)30)27(28-25)21-11-7-12-22(16-21)31-18-20-9-5-4-6-10-20/h4-7,9-16,28H,2-3,8,17-18H2,1H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -8.19914  SlogP: 5.31524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347335  Sterimol/B1: 2.80394  Sterimol/B2: 4.42606  Sterimol/B3: 4.84342
  Sterimol/B4: 6.0594  Sterimol/L: 22.719 
 
 Surface and Volume Properties
  Accessible surface: 759.226  Positive charged surface: 445.358  Negative charged surface: 308.497  Volume: 421.375
  Hydrophobic surface: 633.516  Hydrophilic surface: 125.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03068151
PUBCHEM-ZINC03746006