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PUBCHEM-ZINC05141111

 MMsINC code: MMs03212773
Type: Neutral
Formula: C22H17NO2
SMILES:   O(C)C1c2c(-c3c(nc4c(c5c(cc4)cccc5)c3)C1O)cccc2
InChI:   InChI=1/C22H17NO2/c1-25-22-16-9-5-4-8-15(16)18-12-17-14-7-3-2-6-13(14)10-11-19(17)23-20(18)21(22)24/h2-12,21-22,24H,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -6.46666  SlogP: 4.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793608  Sterimol/B1: 2.52039  Sterimol/B2: 3.56218  Sterimol/B3: 6.26406
  Sterimol/B4: 7.11387  Sterimol/L: 14.861 
 
 Surface and Volume Properties
  Accessible surface: 559.314  Positive charged surface: 327.103  Negative charged surface: 208.292  Volume: 318.25
  Hydrophobic surface: 491.979  Hydrophilic surface: 67.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.