MMsINC Database Search


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MMsINC code: MMs00810238

Type: Ionized
Formula: C₁₁H₉ClNO₃-

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H10ClNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.50878 kcal/mol

Physical Properties
Molecular Weight: 238.65 g/mol	logS: -3.02741	SlogP: 0.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0916173	Sterimol/B1: 2.43301	Sterimol/B2: 3.5368	Sterimol/B3: 4.42648
Sterimol/B4: 4.8518	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 451.037	Positive charged surface: 190.692	Negative charged surface: 260.345	Volume: 211.375
Hydrophobic surface: 281.085	Hydrophilic surface: 169.952

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:

MMs00810237
CHEMBRIDGE-ZINC04904933