MMsINC Database Search


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MMsINC code: MMs00798771

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2NC(=O)C)C)cc1C

InChI:

InChI=1/C18H19ClN2O3/c1-11-10-14(8-9-15(11)19)24-12(2)18(23)21-17-7-5-4-6-16(17)20-13(3)22/h4-10,12H,1-3H3,(H,20,22)(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.181 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.86311	SlogP: 4.01282	Reactive groups: 0

Topological Properties
Globularity: 0.0313815	Sterimol/B1: 3.07928	Sterimol/B2: 3.81014	Sterimol/B3: 4.86593
Sterimol/B4: 5.88137	Sterimol/L: 17.1814

Surface and Volume Properties
Accessible surface: 607.988	Positive charged surface: 325.39	Negative charged surface: 282.598	Volume: 320.75
Hydrophobic surface: 507.724	Hydrophilic surface: 100.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.