MMsINC Database Search


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MMsINC code: MMs02873144

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(cc2)C)c(C(=O)[O-])c1C

InChI:

InChI=1/C18H14ClNO2/c1-10-6-7-15-14(8-10)16(18(21)22)11(2)17(20-15)12-4-3-5-13(19)9-12/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3292 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.96713	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0563591	Sterimol/B1: 3.25017	Sterimol/B2: 4.07455	Sterimol/B3: 4.11278
Sterimol/B4: 6.09488	Sterimol/L: 15.1218

Surface and Volume Properties
Accessible surface: 532.886	Positive charged surface: 235.556	Negative charged surface: 291.029	Volume: 288.625
Hydrophobic surface: 444.235	Hydrophilic surface: 88.651

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:

MMs02873143
PUBCHEM-ZINC02111078