MMsINC Database Search


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MMsINC code: MMs00490966

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CCN)cc1

InChI:

InChI=1/C11H11ClN2O2/c12-6-1-2-9-8(5-6)7(3-4-13)10(14-9)11(15)16/h1-2,5,14H,3-4,13H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3851 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -2.25778	SlogP: 2.02067	Reactive groups: 0

Topological Properties
Globularity: 0.0594316	Sterimol/B1: 2.5285	Sterimol/B2: 2.95795	Sterimol/B3: 4.71823
Sterimol/B4: 5.80899	Sterimol/L: 11.5482

Surface and Volume Properties
Accessible surface: 430.68	Positive charged surface: 239.1	Negative charged surface: 186.859	Volume: 209.625
Hydrophobic surface: 249.024	Hydrophilic surface: 181.656

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: no related molecules available.