MMsINC Database Search


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MMsINC code: MMs00424887

Type: Neutral
Formula: C₁₁H₁₀ClNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4187 kcal/mol

Physical Properties
Molecular Weight: 223.659 g/mol	logS: -2.58587	SlogP: 3.19752	Reactive groups: 0

Topological Properties
Globularity: 0.0220059	Sterimol/B1: 2.0183	Sterimol/B2: 2.51153	Sterimol/B3: 2.51207
Sterimol/B4: 7.21392	Sterimol/L: 12.7541

Surface and Volume Properties
Accessible surface: 403.229	Positive charged surface: 212.232	Negative charged surface: 185.596	Volume: 200.5
Hydrophobic surface: 316.968	Hydrophilic surface: 86.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00424888
ASINEX-ZINC04992723