MMsINC Database Search


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MMsINC code: MMs03296371

Type: Ionized
Formula: C₁₆H₉ClNO₃-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2ccc(O)cc2)cc1

InChI:

InChI=1/C16H10ClNO3/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(18-14)9-1-4-11(19)5-2-9/h1-8,19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9306 kcal/mol

Physical Properties
Molecular Weight: 298.705 g/mol	logS: -4.97079	SlogP: 2.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0202373	Sterimol/B1: 2.40097	Sterimol/B2: 3.16033	Sterimol/B3: 3.23893
Sterimol/B4: 6.8908	Sterimol/L: 16.0383

Surface and Volume Properties
Accessible surface: 494.996	Positive charged surface: 197.978	Negative charged surface: 287.4	Volume: 258.625
Hydrophobic surface: 347.527	Hydrophilic surface: 147.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03296370
PUBCHEM-ZINC05522230