MMsINC Database Search


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MMsINC code: MMs03778980

Type: Neutral
Formula: C₁₇H₂₀ClNO₃

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1COC(C)(C)C

InChI:

InChI=1/C17H20ClNO3/c1-11-14(7-8-21-11)16(20)19-13-5-6-15(18)12(9-13)10-22-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8286 kcal/mol

Physical Properties
Molecular Weight: 321.804 g/mol	logS: -5.09903	SlogP: 5.07522	Reactive groups: 0

Topological Properties
Globularity: 0.0512129	Sterimol/B1: 2.72747	Sterimol/B2: 4.48689	Sterimol/B3: 5.48402
Sterimol/B4: 5.62453	Sterimol/L: 15.9509

Surface and Volume Properties
Accessible surface: 583.02	Positive charged surface: 307.235	Negative charged surface: 275.785	Volume: 308.75
Hydrophobic surface: 482.533	Hydrophilic surface: 100.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.