MMsINC Database Search


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MMsINC code: MMs00424888

Type: Ionized
Formula: C₁₁H₉ClNO₂-

SMILES:

Clc1cc2c(n(C)c(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C11H10ClNO2/c1-6-8-5-7(12)3-4-9(8)13(2)10(6)11(14)15/h3-5H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8045 kcal/mol

Physical Properties
Molecular Weight: 222.651 g/mol	logS: -2.84632	SlogP: 1.86282	Reactive groups: 0

Topological Properties
Globularity: 0.0303236	Sterimol/B1: 2.17158	Sterimol/B2: 2.39461	Sterimol/B3: 2.44786
Sterimol/B4: 7.18505	Sterimol/L: 12.0327

Surface and Volume Properties
Accessible surface: 392.875	Positive charged surface: 180.854	Negative charged surface: 206.62	Volume: 198.125
Hydrophobic surface: 316.054	Hydrophilic surface: 76.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00424887
ASINEX-ZINC04992723