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NCID-ZINC01692769

 MMsINC code: MMs02324362
Type: Ionized
Formula: C28H23O2-
SMILES:   OCC(C(c1c2c3c(ccc2ccc1)cccc3)c1c2c(ccc1)cccc2)C[O-]
InChI:   InChI=1/C28H23O2/c29-17-22(18-30)28(25-13-5-9-19-7-1-3-11-23(19)25)26-14-6-10-21-16-15-20-8-2-4-12-24(20)27(21)26/h1-16,22,28-29H,17-18H2/q-1/t22-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -8.43878  SlogP: 6.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407294  Sterimol/B1: 4.37425  Sterimol/B2: 5.59517  Sterimol/B3: 5.63042
  Sterimol/B4: 6.63304  Sterimol/L: 13.9594 
 
 Surface and Volume Properties
  Accessible surface: 594.939  Positive charged surface: 331.73  Negative charged surface: 250.441  Volume: 400.375
  Hydrophobic surface: 529.006  Hydrophilic surface: 65.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02324361
NCID-ZINC01692769