MMsINC Database Search


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MMsINC code: MMs01055998

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccccc1CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C18H17ClN2O3/c1-24-12-6-7-13-14(17(18(22)23)21-16(13)8-12)10-20-9-11-4-2-3-5-15(11)19/h2-8,20-21H,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5216 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.09017	SlogP: 4.3507	Reactive groups: 0

Topological Properties
Globularity: 0.0755367	Sterimol/B1: 2.63851	Sterimol/B2: 3.10785	Sterimol/B3: 3.94276
Sterimol/B4: 9.24894	Sterimol/L: 16.2651

Surface and Volume Properties
Accessible surface: 584.127	Positive charged surface: 344.677	Negative charged surface: 234.32	Volume: 314.75
Hydrophobic surface: 441.21	Hydrophilic surface: 142.917

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.