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NCID-ZINC01756836

 MMsINC code: MMs02365124
Type: Neutral
Formula: C14H20O4
SMILES:   O(C)c1cc(ccc1)C(O)C(CC)C(OCC)=O
InChI:   InChI=1/C14H20O4/c1-4-12(14(16)18-5-2)13(15)10-7-6-8-11(9-10)17-3/h6-9,12-13,15H,4-5H2,1-3H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.54057  SlogP: 2.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755636  Sterimol/B1: 2.52624  Sterimol/B2: 2.67853  Sterimol/B3: 4.33471
  Sterimol/B4: 6.1502  Sterimol/L: 16.0165 
 
 Surface and Volume Properties
  Accessible surface: 497.265  Positive charged surface: 351.871  Negative charged surface: 145.394  Volume: 255.125
  Hydrophobic surface: 382.526  Hydrophilic surface: 114.739
 
 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.