MMsINC Database Search


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MMsINC code: MMs03777748

Type: Ionized
Formula: C₁₄H₉Cl₂O₃-

SMILES:

Clc1ccccc1C(Oc1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C14H10Cl2O3/c15-9-5-7-10(8-6-9)19-13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13H,(H,17,18)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0527 kcal/mol

Physical Properties
Molecular Weight: 296.129 g/mol	logS: -4.92803	SlogP: 2.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0773445	Sterimol/B1: 2.48366	Sterimol/B2: 3.77522	Sterimol/B3: 4.15827
Sterimol/B4: 6.01817	Sterimol/L: 15.3043

Surface and Volume Properties
Accessible surface: 485.003	Positive charged surface: 173.253	Negative charged surface: 311.75	Volume: 251.375
Hydrophobic surface: 417.731	Hydrophilic surface: 67.272

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:

MMs03777747
PUBCHEM-ZINC06513965