MMsINC Database Search


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MMsINC code: MMs03070231

Type: Ionized
Formula: C₁₇H₁₃ClNO₂-

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14ClNO2/c1-10-4-2-7-13-14(9-15(20)21)17(19-16(10)13)11-5-3-6-12(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8214 kcal/mol

Physical Properties
Molecular Weight: 298.749 g/mol	logS: -5.25604	SlogP: 3.08909	Reactive groups: 0

Topological Properties
Globularity: 0.0718815	Sterimol/B1: 2.0182	Sterimol/B2: 3.31978	Sterimol/B3: 3.63148
Sterimol/B4: 8.67088	Sterimol/L: 13.8481

Surface and Volume Properties
Accessible surface: 513.022	Positive charged surface: 231.064	Negative charged surface: 278.18	Volume: 278.875
Hydrophobic surface: 424.343	Hydrophilic surface: 88.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03070230
PUBCHEM-ZINC03752462