MMsINC Database Search


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MMsINC code: MMs02740726

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1cc2nc(-c3ccccc3)c(C)c(c2cc1)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO2/c1-10-15(17(20)21)13-8-7-12(18)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8586 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.49321	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0709077	Sterimol/B1: 2.89803	Sterimol/B2: 2.90247	Sterimol/B3: 3.74895
Sterimol/B4: 8.08522	Sterimol/L: 14.2394

Surface and Volume Properties
Accessible surface: 503.929	Positive charged surface: 208.798	Negative charged surface: 289.242	Volume: 268.75
Hydrophobic surface: 417.638	Hydrophilic surface: 86.291

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:

MMs02740725
PUBCHEM-ZINC00875151