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CHEMBRIDGE-ZINC00086251

 MMsINC code: MMs00586963
Type: Neutral
Formula: C19H24O5
SMILES:   o1c2c(cc(OCC(=O)C(C)(C)C)cc2)c(C(OC(C)C)=O)c1C
InChI:   InChI=1/C19H24O5/c1-11(2)23-18(21)17-12(3)24-15-8-7-13(9-14(15)17)22-10-16(20)19(4,5)6/h7-9,11H,10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.396 g/mol  logS: -5.17415  SlogP: 4.30042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341117  Sterimol/B1: 2.54334  Sterimol/B2: 3.54929  Sterimol/B3: 3.58966
  Sterimol/B4: 8.30823  Sterimol/L: 17.5454 
 
 Surface and Volume Properties
  Accessible surface: 629.863  Positive charged surface: 376.587  Negative charged surface: 247.741  Volume: 331.375
  Hydrophobic surface: 459.593  Hydrophilic surface: 170.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.