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NCID-ZINC01727323

 MMsINC code: MMs02350912
Type: Neutral
Formula: C21H22O2
SMILES:   OC(=O)C(C1CCCCC1=C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H22O2/c1-16-10-8-9-15-19(16)21(20(22)23,17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-7,11-14,19H,1,8-10,15H2,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.405 g/mol  logS: -5.39839  SlogP: 4.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327087  Sterimol/B1: 4.00866  Sterimol/B2: 4.36244  Sterimol/B3: 5.13847
  Sterimol/B4: 7.27591  Sterimol/L: 11.5214 
 
 Surface and Volume Properties
  Accessible surface: 514.631  Positive charged surface: 328.206  Negative charged surface: 186.425  Volume: 309.625
  Hydrophobic surface: 451.158  Hydrophilic surface: 63.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02350913
NCID-ZINC01727323