MMsINC Database Search


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MMsINC code: MMs02231057

Type: Ionized
Formula: C₁₁H₁₁O₅-

SMILES:

O(C)c1cc(OC)c(cc1C(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H12O5/c1-6(12)7-4-8(11(13)14)10(16-3)5-9(7)15-2/h4-5H,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0768 kcal/mol

Physical Properties
Molecular Weight: 223.204 g/mol	logS: -2.02776	SlogP: 0.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0613329	Sterimol/B1: 2.45465	Sterimol/B2: 3.50057	Sterimol/B3: 4.25119
Sterimol/B4: 6.88086	Sterimol/L: 12.1067

Surface and Volume Properties
Accessible surface: 421.28	Positive charged surface: 272.481	Negative charged surface: 148.799	Volume: 204.375
Hydrophobic surface: 289.583	Hydrophilic surface: 131.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02231056
NCID-ZINC01570822