MMsINC Database Search


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MMsINC code: MMs03776627

Type: Ionized
Formula: C₁₄H₈Cl₃O₃-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)[O-])c1cc(Cl)ccc1

InChI:

InChI=1/C14H9Cl3O3/c15-9-3-1-2-8(6-9)13(14(18)19)20-12-5-4-10(16)7-11(12)17/h1-7,13H,(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5254 kcal/mol

Physical Properties
Molecular Weight: 330.574 g/mol	logS: -5.66232	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0739445	Sterimol/B1: 2.097	Sterimol/B2: 3.67145	Sterimol/B3: 5.42852
Sterimol/B4: 5.7959	Sterimol/L: 15.3525

Surface and Volume Properties
Accessible surface: 510.333	Positive charged surface: 151.943	Negative charged surface: 358.389	Volume: 266.5
Hydrophobic surface: 438.136	Hydrophilic surface: 72.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03776626
PUBCHEM-ZINC06511647