MMsINC Database Search


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MMsINC code: MMs03385602

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

Oc1ccc(cc1\C=C/C)C(=O)[O-]

InChI:

InChI=1/C10H10O3/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h2-6,11H,1H3,(H,12,13)/p-1/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8054 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.36642	SlogP: 0.7888	Reactive groups: 0

Topological Properties
Globularity: 0.138802	Sterimol/B1: 2.08469	Sterimol/B2: 4.03138	Sterimol/B3: 4.68647
Sterimol/B4: 4.74857	Sterimol/L: 11.2018

Surface and Volume Properties
Accessible surface: 367.37	Positive charged surface: 189.036	Negative charged surface: 178.334	Volume: 169.125
Hydrophobic surface: 231.914	Hydrophilic surface: 135.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03385601
PUBCHEM-ZINC05789207