MMsINC Database Search


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MMsINC code: MMs03161397

Type: Ionized
Formula: C₁₂H₈ClO₄-

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H9ClO4/c1-16-10-3-2-7(6-8(10)13)9-4-5-11(17-9)12(14)15/h2-6H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4698 kcal/mol

Physical Properties
Molecular Weight: 251.645 g/mol	logS: -4.54615	SlogP: 1.9721	Reactive groups: 0

Topological Properties
Globularity: 0.00569503	Sterimol/B1: 2.38867	Sterimol/B2: 2.38944	Sterimol/B3: 3.82299
Sterimol/B4: 5.92972	Sterimol/L: 14.9404

Surface and Volume Properties
Accessible surface: 449.731	Positive charged surface: 208.614	Negative charged surface: 241.117	Volume: 214.75
Hydrophobic surface: 343.8	Hydrophilic surface: 105.931

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:

MMs03161396
PUBCHEM-ZINC04705265