MMsINC Database Search


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MMsINC code: MMs01058780

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccccc1NCc1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C14H15ClN2O2/c1-9-14(19)11(10(8-18)6-16-9)7-17-13-5-3-2-4-12(13)15/h2-6,17-19H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9041 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.38391	SlogP: 3.24352	Reactive groups: 0

Topological Properties
Globularity: 0.104716	Sterimol/B1: 2.34268	Sterimol/B2: 3.59279	Sterimol/B3: 4.9554
Sterimol/B4: 8.0608	Sterimol/L: 14.1773

Surface and Volume Properties
Accessible surface: 499.997	Positive charged surface: 290.664	Negative charged surface: 209.333	Volume: 256.5
Hydrophobic surface: 364.86	Hydrophilic surface: 135.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.