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MDPI-ZINC03844262

 MMsINC code: MMs02177521
Type: Neutral
Formula: C21H18O2
SMILES:   OC(=O)C#CC=1CCC(CC=1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18O2/c22-20(23)12-11-17-13-15-21(16-14-17,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13H,14-16H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=79.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.373 g/mol  logS: -5.74467  SlogP: 4.17101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158918  Sterimol/B1: 2.91721  Sterimol/B2: 3.53969  Sterimol/B3: 4.04936
  Sterimol/B4: 7.38072  Sterimol/L: 16.5462 
 
 Surface and Volume Properties
  Accessible surface: 559.02  Positive charged surface: 304.153  Negative charged surface: 254.867  Volume: 306
  Hydrophobic surface: 440.056  Hydrophilic surface: 118.964
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02177522
MDPI-ZINC03844262