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AURORAFEINCHEMIE-ZINC04764660

 MMsINC code: MMs00470785
Type: Neutral
Formula: C17H24O4
SMILES:   O1CCC(CC1(C)C)C(O)(CC(OC)=O)c1ccccc1
InChI:   InChI=1/C17H24O4/c1-16(2)11-14(9-10-21-16)17(19,12-15(18)20-3)13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.87176  SlogP: 2.954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227193  Sterimol/B1: 2.67313  Sterimol/B2: 3.38479  Sterimol/B3: 4.937
  Sterimol/B4: 7.50802  Sterimol/L: 13.5041 
 
 Surface and Volume Properties
  Accessible surface: 507.544  Positive charged surface: 359.845  Negative charged surface: 147.7  Volume: 290.625
  Hydrophobic surface: 416.931  Hydrophilic surface: 90.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.