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MMsINC code: MMs02283017

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

Oc1cc(C(O)=O)c(O)cc1C(C)(C)C

InChI:

InChI=1/C11H14O4/c1-11(2,3)7-5-8(12)6(10(14)15)4-9(7)13/h4-5,12-13H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2134 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.33651	SlogP: 2.0935	Reactive groups: 0

Topological Properties
Globularity: 0.106706	Sterimol/B1: 2.60352	Sterimol/B2: 3.44014	Sterimol/B3: 3.78347
Sterimol/B4: 5.62426	Sterimol/L: 11.797

Surface and Volume Properties
Accessible surface: 404.477	Positive charged surface: 258.669	Negative charged surface: 145.808	Volume: 199
Hydrophobic surface: 184.759	Hydrophilic surface: 219.718

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02283018
NCID-ZINC01640960