MMsINC Database Search


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MMsINC code: MMs03169824

Type: Ionized
Formula: C₁₄H₉Cl₂N₂O₃-

SMILES:

Clc1cc(Cl)ccc1NC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10Cl2N2O3/c15-9-3-6-12(11(16)7-9)18-14(21)17-10-4-1-8(2-5-10)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6841 kcal/mol

Physical Properties
Molecular Weight: 324.143 g/mol	logS: -4.95048	SlogP: 3.0009	Reactive groups: 0

Topological Properties
Globularity: 1.11798e-07	Sterimol/B1: 2.09751	Sterimol/B2: 2.09923	Sterimol/B3: 2.79077
Sterimol/B4: 6.18019	Sterimol/L: 18.2688

Surface and Volume Properties
Accessible surface: 525.891	Positive charged surface: 192.385	Negative charged surface: 333.506	Volume: 268.75
Hydrophobic surface: 384.796	Hydrophilic surface: 141.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03169823
PUBCHEM-ZINC04776733