MMsINC Database Search


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MMsINC code: MMs00001194

Type: Ionized
Formula: C₁₁H₉ClNO₂-

SMILES:

Clc1cc2c([nH]c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C11H10ClNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0023 kcal/mol

Physical Properties
Molecular Weight: 222.651 g/mol	logS: -3.01378	SlogP: 1.42209	Reactive groups: 0

Topological Properties
Globularity: 0.064138	Sterimol/B1: 2.56303	Sterimol/B2: 2.69867	Sterimol/B3: 3.40925
Sterimol/B4: 6.63376	Sterimol/L: 10.9993

Surface and Volume Properties
Accessible surface: 403.739	Positive charged surface: 173.093	Negative charged surface: 226.481	Volume: 196.25
Hydrophobic surface: 295.971	Hydrophilic surface: 107.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00001193
ACDBLOCKS-ZINC02598725