MMsINC Database Search


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MMsINC code: MMs02544241

Type: Ionized
Formula: C₁₄H₉Cl₂O₃-

SMILES:

Clc1c(OCc2cc(ccc2)C(=O)[O-])cccc1Cl

InChI:

InChI=1/C14H10Cl2O3/c15-11-5-2-6-12(13(11)16)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6783 kcal/mol

Physical Properties
Molecular Weight: 296.129 g/mol	logS: -4.90159	SlogP: 3.2023	Reactive groups: 0

Topological Properties
Globularity: 0.013123	Sterimol/B1: 2.34654	Sterimol/B2: 2.94174	Sterimol/B3: 3.09475
Sterimol/B4: 6.22057	Sterimol/L: 15.7613

Surface and Volume Properties
Accessible surface: 490.124	Positive charged surface: 187.061	Negative charged surface: 303.063	Volume: 252.5
Hydrophobic surface: 396.405	Hydrophilic surface: 93.719

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:

MMs02544240
OAKWOOD-ZINC02521419