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KEYORGANICS-ZINC04106895

 MMsINC code: MMs02123649
Type: Neutral
Formula: C23H18BrNO2
SMILES:   Brc1ccc(cc1)Cn1c2c(cccc2)c(-c2ccc(cc2)C)c1C(O)=O
InChI:   InChI=1/C23H18BrNO2/c1-15-6-10-17(11-7-15)21-19-4-2-3-5-20(19)25(22(21)23(26)27)14-16-8-12-18(24)13-9-16/h2-13H,14H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.306 g/mol  logS: -7.4497  SlogP: 6.39212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129789  Sterimol/B1: 4.10842  Sterimol/B2: 4.51828  Sterimol/B3: 4.54479
  Sterimol/B4: 7.47941  Sterimol/L: 16.4655 
 
 Surface and Volume Properties
  Accessible surface: 623.143  Positive charged surface: 305.587  Negative charged surface: 313.836  Volume: 369.25
  Hydrophobic surface: 548.463  Hydrophilic surface: 74.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02123650
KEYORGANICS-ZINC04106895