MMsINC Database Search


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MMsINC code: MMs01247522

Type: Ionized
Formula: C₁₄H₉Cl₂O₂-

SMILES:

Clc1ccccc1C(C(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C14H10Cl2O2/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13H,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0691 kcal/mol

Physical Properties
Molecular Weight: 280.13 g/mol	logS: -4.78724	SlogP: 2.8752	Reactive groups: 0

Topological Properties
Globularity: 0.238637	Sterimol/B1: 2.38751	Sterimol/B2: 2.66635	Sterimol/B3: 5.7767
Sterimol/B4: 6.65652	Sterimol/L: 13.068

Surface and Volume Properties
Accessible surface: 464.236	Positive charged surface: 161.977	Negative charged surface: 302.259	Volume: 243.125
Hydrophobic surface: 392.572	Hydrophilic surface: 71.664

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

MMs01247521
ENAMINE-ZINC02009869