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PUBCHEM-ZINC03746009

 MMsINC code: MMs03068155
Type: Neutral
Formula: C24H23NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)CCCC
InChI:   InChI=1/C24H23NO2/c1-2-3-7-16-12-13-22-20(14-16)21(15-23(26)27)24(25-22)19-11-6-9-17-8-4-5-10-18(17)19/h4-6,8-14,25H,2-3,7,15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -7.99829  SlogP: 5.95774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110077  Sterimol/B1: 4.35233  Sterimol/B2: 4.68043  Sterimol/B3: 5.65988
  Sterimol/B4: 6.22608  Sterimol/L: 18.4201 
 
 Surface and Volume Properties
  Accessible surface: 637.893  Positive charged surface: 397.428  Negative charged surface: 231.315  Volume: 363.625
  Hydrophobic surface: 509.647  Hydrophilic surface: 128.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03068156
PUBCHEM-ZINC03746009