MMsINC Database Search


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MMsINC code: MMs00939383

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₂-

SMILES:

Clc1cc(-n2c3c(nc2C)cc(cc3)C(=O)[O-])ccc1C

InChI:

InChI=1/C16H13ClN2O2/c1-9-3-5-12(8-13(9)17)19-10(2)18-14-7-11(16(20)21)4-6-15(14)19/h3-8H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2579 kcal/mol

Physical Properties
Molecular Weight: 299.737 g/mol	logS: -4.63935	SlogP: 2.65924	Reactive groups: 0

Topological Properties
Globularity: 0.0379176	Sterimol/B1: 2.71182	Sterimol/B2: 3.62952	Sterimol/B3: 3.7149
Sterimol/B4: 6.85159	Sterimol/L: 15.4542

Surface and Volume Properties
Accessible surface: 510.744	Positive charged surface: 226.205	Negative charged surface: 284.54	Volume: 272.25
Hydrophobic surface: 396.321	Hydrophilic surface: 114.423

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

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Parent related molecule:

MMs00939382
CHEMDIV-ZINC04638828