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NCID-ZINC01601960

MMsINC code: MMs02254841

Type: Ionized
Formula: C24H23O2-
SMILES:   O=C([O-])CC1c2c(CCC1c1cc(ccc1)C)c1c(cc2)c(ccc1)C
InChI:   InChI=1/C24H24O2/c1-15-5-3-7-17(13-15)19-10-12-21-20-8-4-6-16(2)18(20)9-11-22(21)23(19)14-24(25)26/h3-9,11,13,19,23H,10,12,14H2,1-2H3,(H,25,26)/p-1/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.446 g/mol  logS: -7.28832  SlogP: 4.41021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101528  Sterimol/B1: 2.43539  Sterimol/B2: 3.5286  Sterimol/B3: 5.79035
  Sterimol/B4: 7.36015  Sterimol/L: 16.7159 
 
 Surface and Volume Properties
  Accessible surface: 605.86  Positive charged surface: 338.416  Negative charged surface: 255.547  Volume: 353.5
  Hydrophobic surface: 523.336  Hydrophilic surface: 82.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02254840
NCID-ZINC01601960