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NCID-ZINC01756925

 MMsINC code: MMs02365139
Type: Neutral
Formula: C14H20O4
SMILES:   O(C)c1cc(ccc1OC)CCC(CC)C(O)=O
InChI:   InChI=1/C14H20O4/c1-4-11(14(15)16)7-5-10-6-8-12(17-2)13(9-10)18-3/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.63064  SlogP: 2.74717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751484  Sterimol/B1: 2.20868  Sterimol/B2: 3.25015  Sterimol/B3: 5.13701
  Sterimol/B4: 6.24658  Sterimol/L: 14.8635 
 
 Surface and Volume Properties
  Accessible surface: 502.595  Positive charged surface: 380.371  Negative charged surface: 122.224  Volume: 253
  Hydrophobic surface: 381.387  Hydrophilic surface: 121.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02365140
NCID-ZINC01756925