MMsINC Database Search


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MMsINC code: MMs02138697

Type: Ionized
Formula: C₁₀H₉O₄-

SMILES:

O(CC(=O)[O-])c1ccccc1C(=O)C

InChI:

InChI=1/C10H10O4/c1-7(11)8-4-2-3-5-9(8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5617 kcal/mol

Physical Properties
Molecular Weight: 193.178 g/mol	logS: -2.00382	SlogP: 0.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0559349	Sterimol/B1: 2.48046	Sterimol/B2: 2.52747	Sterimol/B3: 2.93103
Sterimol/B4: 6.64411	Sterimol/L: 11.5549

Surface and Volume Properties
Accessible surface: 372.842	Positive charged surface: 189.893	Negative charged surface: 182.949	Volume: 177.5
Hydrophobic surface: 245.201	Hydrophilic surface: 127.641

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:

MMs02138696
MAYBRIDGE-ZINC00137688