MMsINC Database Search


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MMsINC code: MMs00004429

Type: Ionized
Formula: C₁₁H₆ClO₃-

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1739 kcal/mol

Physical Properties
Molecular Weight: 221.619 g/mol	logS: -4.49577	SlogP: 1.9635	Reactive groups: 0

Topological Properties
Globularity: 7.36503e-09	Sterimol/B1: 2.09725	Sterimol/B2: 2.09755	Sterimol/B3: 3.04092
Sterimol/B4: 5.2141	Sterimol/L: 14.1591

Surface and Volume Properties
Accessible surface: 407.602	Positive charged surface: 145.7	Negative charged surface: 261.902	Volume: 189.5
Hydrophobic surface: 308.238	Hydrophilic surface: 99.364

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

MMs00004428
ACROSORGANICS-ZINC00135054