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PUBCHEM-ZINC05922921

 MMsINC code: MMs03444804
Type: Neutral
Formula: C17H24O5
SMILES:   O(C(=O)c1ccccc1C(OC)=O)CC(CCC(O)C)CC
InChI:   InChI=1/C17H24O5/c1-4-13(10-9-12(2)18)11-22-17(20)15-8-6-5-7-14(15)16(19)21-3/h5-8,12-13,18H,4,9-11H2,1-3H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.374 g/mol  logS: -3.59531  SlogP: 2.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463859  Sterimol/B1: 2.51132  Sterimol/B2: 2.56622  Sterimol/B3: 4.36742
  Sterimol/B4: 9.46196  Sterimol/L: 15.4667 
 
 Surface and Volume Properties
  Accessible surface: 602.357  Positive charged surface: 422.719  Negative charged surface: 179.638  Volume: 311.25
  Hydrophobic surface: 460.309  Hydrophilic surface: 142.048
 
 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.