MMsINC Database Search


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MMsINC code: MMs02399656

Type: Ionized
Formula: C₁₁H₉O₄-

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)/p-1/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.34 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.50228	SlogP: 0.0274	Reactive groups: 1

Topological Properties
Globularity: 0.0541466	Sterimol/B1: 2.84034	Sterimol/B2: 2.93802	Sterimol/B3: 3.34432
Sterimol/B4: 5.23699	Sterimol/L: 14.0199

Surface and Volume Properties
Accessible surface: 409.913	Positive charged surface: 228.494	Negative charged surface: 181.419	Volume: 190.75
Hydrophobic surface: 276.41	Hydrophilic surface: 133.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02399655
NCID-ZINC04743817