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MMsINC code: MMs02330946

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C)c1cc(C)c(cc1OC)\C=C\C(O)=O

InChI:

InChI=1/C12H14O4/c1-8-6-10(15-2)11(16-3)7-9(8)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9999 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.43478	SlogP: 2.11002	Reactive groups: 0

Topological Properties
Globularity: 0.0191648	Sterimol/B1: 2.04038	Sterimol/B2: 2.38729	Sterimol/B3: 2.51243
Sterimol/B4: 8.93159	Sterimol/L: 14.3562

Surface and Volume Properties
Accessible surface: 447.542	Positive charged surface: 308.41	Negative charged surface: 139.132	Volume: 214.75
Hydrophobic surface: 327.388	Hydrophilic surface: 120.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02330947
NCID-ZINC01701370