MMsINC Database Search


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MMsINC code: MMs02323447

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)C(O)=O

InChI:

InChI=1/C11H10O4/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1325 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.24183	SlogP: 1.3621	Reactive groups: 1

Topological Properties
Globularity: 0.00535321	Sterimol/B1: 2.37446	Sterimol/B2: 2.37467	Sterimol/B3: 2.54994
Sterimol/B4: 5.62668	Sterimol/L: 14.9255

Surface and Volume Properties
Accessible surface: 419.888	Positive charged surface: 239.764	Negative charged surface: 180.125	Volume: 191.75
Hydrophobic surface: 267.99	Hydrophilic surface: 151.898

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

MMs02323448
NCID-ZINC01691338