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NCID-ZINC01769642

 MMsINC code: MMs02370884
Type: Neutral
Formula: C17H22O4
SMILES:   O(C)c1cc(ccc1)CC1C(CCCC1=O)C(OCC)=O
InChI:   InChI=1/C17H22O4/c1-3-21-17(19)14-8-5-9-16(18)15(14)11-12-6-4-7-13(10-12)20-2/h4,6-7,10,14-15H,3,5,8-9,11H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.359 g/mol  logS: -2.48428  SlogP: 2.78617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641516  Sterimol/B1: 2.50728  Sterimol/B2: 3.29602  Sterimol/B3: 3.92778
  Sterimol/B4: 8.56631  Sterimol/L: 15.4827 
 
 Surface and Volume Properties
  Accessible surface: 542.811  Positive charged surface: 378.334  Negative charged surface: 164.477  Volume: 289.25
  Hydrophobic surface: 449.768  Hydrophilic surface: 93.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.