MMsINC Database Search


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MMsINC code: MMs00921601

Type: Ionized
Formula: C₁₁H₇ClNO₃-

SMILES:

Clc1ccc2c(NC=C(C(=O)[O-])C2=O)c1C

InChI:

InChI=1/C11H8ClNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6477 kcal/mol

Physical Properties
Molecular Weight: 236.634 g/mol	logS: -3.0683	SlogP: 0.89042	Reactive groups: 1

Topological Properties
Globularity: 0.0230119	Sterimol/B1: 2.0891	Sterimol/B2: 2.68502	Sterimol/B3: 2.78324
Sterimol/B4: 6.42252	Sterimol/L: 12.7364

Surface and Volume Properties
Accessible surface: 395.885	Positive charged surface: 157.637	Negative charged surface: 238.248	Volume: 196.75
Hydrophobic surface: 254.602	Hydrophilic surface: 141.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00921600
CHEMDIV-ZINC03946864