MMsINC Database Search


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MMsINC code: MMs03778990

Type: Neutral
Formula: C₁₇H₂₀ClNO₃

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1OCCC(C)C

InChI:

InChI=1/C17H20ClNO3/c1-11(2)6-8-22-16-10-13(4-5-15(16)18)19-17(20)14-7-9-21-12(14)3/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4649 kcal/mol

Physical Properties
Molecular Weight: 321.804 g/mol	logS: -5.611	SlogP: 4.91862	Reactive groups: 0

Topological Properties
Globularity: 0.0409738	Sterimol/B1: 2.311	Sterimol/B2: 4.25456	Sterimol/B3: 5.30182
Sterimol/B4: 6.69956	Sterimol/L: 16.7291

Surface and Volume Properties
Accessible surface: 596.229	Positive charged surface: 331.115	Negative charged surface: 265.114	Volume: 307.875
Hydrophobic surface: 511.515	Hydrophilic surface: 84.714

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.