MMsINC Database Search


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MMsINC code: MMs03539602

Type: Ionized
Formula: C₁₈H₁₀Cl₂NO₂-

SMILES:

Clc1ccc(cc1)-c1nc(cc(c1)C(=O)[O-])-c1ccc(Cl)cc1

InChI:

InChI=1/C18H11Cl2NO2/c19-14-5-1-11(2-6-14)16-9-13(18(22)23)10-17(21-16)12-3-7-15(20)8-4-12/h1-10H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0263 kcal/mol

Physical Properties
Molecular Weight: 343.189 g/mol	logS: -6.61553	SlogP: 4.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0297576	Sterimol/B1: 2.097	Sterimol/B2: 3.22762	Sterimol/B3: 3.29494
Sterimol/B4: 8.12289	Sterimol/L: 16.3661

Surface and Volume Properties
Accessible surface: 564.136	Positive charged surface: 189.872	Negative charged surface: 364.255	Volume: 299
Hydrophobic surface: 458.557	Hydrophilic surface: 105.579

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:

MMs03539601
PUBCHEM-ZINC06093366