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CHEMDIV-ZINC05372362

 MMsINC code: MMs00995971
Type: Neutral
Formula: C13H16O5
SMILES:   O(C)c1ccc(cc1)CC(C(C(O)=O)C)C(O)=O
InChI:   InChI=1/C13H16O5/c1-8(12(14)15)11(13(16)17)7-9-3-5-10(18-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -1.30214  SlogP: 1.65917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675885  Sterimol/B1: 2.47833  Sterimol/B2: 3.11599  Sterimol/B3: 3.62638
  Sterimol/B4: 5.62671  Sterimol/L: 14.9852 
 
 Surface and Volume Properties
  Accessible surface: 461.987  Positive charged surface: 307.862  Negative charged surface: 154.125  Volume: 234.125
  Hydrophobic surface: 291.368  Hydrophilic surface: 170.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00995972
CHEMDIV-ZINC05372362