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MMsINC code: MMs01731081

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

o1c(C)c(cc1\C=C(\CO)/C)C(O)=O

InChI:

InChI=1/C10H12O4/c1-6(5-11)3-8-4-9(10(12)13)7(2)14-8/h3-4,11H,5H2,1-2H3,(H,12,13)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6947 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.71303	SlogP: 1.68182	Reactive groups: 0

Topological Properties
Globularity: 0.0231405	Sterimol/B1: 2.33894	Sterimol/B2: 2.52962	Sterimol/B3: 2.56667
Sterimol/B4: 6.08953	Sterimol/L: 12.4786

Surface and Volume Properties
Accessible surface: 409.91	Positive charged surface: 264.488	Negative charged surface: 145.422	Volume: 186
Hydrophobic surface: 255.862	Hydrophilic surface: 154.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01731082
IBS-ZINC00171407