MMsINC Database Search


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MMsINC code: MMs01934660

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O(C(=O)/C(/O)=C/C(=O)c1ccccc1)C

InChI:

InChI=1/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7,13H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0442 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.27786	SlogP: 1.4842	Reactive groups: 1

Topological Properties
Globularity: 0.01959	Sterimol/B1: 2.38787	Sterimol/B2: 2.65493	Sterimol/B3: 3.54151
Sterimol/B4: 6.23022	Sterimol/L: 13.2607

Surface and Volume Properties
Accessible surface: 413.031	Positive charged surface: 241.926	Negative charged surface: 171.105	Volume: 192.875
Hydrophobic surface: 303.946	Hydrophilic surface: 109.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.