MMsINC Database Search


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MMsINC code: MMs02363886

Type: Ionized
Formula: C₁₇H₉ClNO₂-

SMILES:

Clc1c2nc-3c(Cc4c-3cccc4)c(c2ccc1)C(=O)[O-]

InChI:

InChI=1/C17H10ClNO2/c18-13-7-3-6-11-14(17(20)21)12-8-9-4-1-2-5-10(9)15(12)19-16(11)13/h1-7H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5882 kcal/mol

Physical Properties
Molecular Weight: 294.717 g/mol	logS: -5.49017	SlogP: 2.82287	Reactive groups: 0

Topological Properties
Globularity: 0.0104758	Sterimol/B1: 2.66206	Sterimol/B2: 2.70688	Sterimol/B3: 5.34101
Sterimol/B4: 5.75151	Sterimol/L: 14.2621

Surface and Volume Properties
Accessible surface: 478.382	Positive charged surface: 200.318	Negative charged surface: 266.889	Volume: 259.875
Hydrophobic surface: 383.977	Hydrophilic surface: 94.405

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:

MMs02363885
NCID-ZINC01754462