MMsINC Database Search


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MMsINC code: MMs03245485

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(C(C(=O)[O-])(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C11H14O4/c1-11(2,10(12)13)15-9-6-4-8(14-3)5-7-9/h4-7H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0496 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -2.39635	SlogP: 0.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0877688	Sterimol/B1: 2.28356	Sterimol/B2: 3.32037	Sterimol/B3: 5.10788
Sterimol/B4: 5.56268	Sterimol/L: 13.4239

Surface and Volume Properties
Accessible surface: 420.219	Positive charged surface: 261.306	Negative charged surface: 158.914	Volume: 202.5
Hydrophobic surface: 306.983	Hydrophilic surface: 113.236

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:

MMs03245484
PUBCHEM-ZINC05350636