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PUBCHEM-ZINC03746124

 MMsINC code: MMs03068230
Type: Neutral
Formula: C24H23NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C(CC)C
InChI:   InChI=1/C24H23NO2/c1-3-15(2)17-11-12-22-20(13-17)21(14-23(26)27)24(25-22)19-10-6-8-16-7-4-5-9-18(16)19/h4-13,15,25H,3,14H2,1-2H3,(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -7.99829  SlogP: 6.12867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12684  Sterimol/B1: 4.13486  Sterimol/B2: 4.37132  Sterimol/B3: 5.47055
  Sterimol/B4: 5.4708  Sterimol/L: 17.4005 
 
 Surface and Volume Properties
  Accessible surface: 634.263  Positive charged surface: 384.855  Negative charged surface: 238.65  Volume: 361.125
  Hydrophobic surface: 486.402  Hydrophilic surface: 147.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03068231
PUBCHEM-ZINC03746124