MMsINC Database Search


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MMsINC code: MMs03269546

Type: Ionized
Formula: C₁₀H₁₀ClO₃-

SMILES:

Clc1cc(OC(C(=O)[O-])(C)C)ccc1

InChI:

InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-4-7(11)6-8/h3-6H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7107 kcal/mol

Physical Properties
Molecular Weight: 213.64 g/mol	logS: -3.08026	SlogP: 1.2473	Reactive groups: 0

Topological Properties
Globularity: 0.14346	Sterimol/B1: 2.30003	Sterimol/B2: 4.17218	Sterimol/B3: 4.66611
Sterimol/B4: 5.55294	Sterimol/L: 11.3581

Surface and Volume Properties
Accessible surface: 394.877	Positive charged surface: 176.205	Negative charged surface: 218.671	Volume: 191.5
Hydrophobic surface: 292.826	Hydrophilic surface: 102.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03269545
PUBCHEM-ZINC05439160