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PUBCHEM-ZINC03752511

 MMsINC code: MMs03070262
Type: Neutral
Formula: C21H17NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1c3c(ccc1)cccc3)c(ccc2)C
InChI:   InChI=1/C21H17NO2/c1-13-6-4-10-17-18(12-19(23)24)21(22-20(13)17)16-11-5-8-14-7-2-3-9-15(14)16/h2-11,22H,12H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -6.13918  SlogP: 4.92359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223123  Sterimol/B1: 1.99038  Sterimol/B2: 4.77935  Sterimol/B3: 4.97262
  Sterimol/B4: 8.48644  Sterimol/L: 14.2722 
 
 Surface and Volume Properties
  Accessible surface: 555.502  Positive charged surface: 307.376  Negative charged surface: 236.108  Volume: 311
  Hydrophobic surface: 456.304  Hydrophilic surface: 99.198
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070263
PUBCHEM-ZINC03752511