MMsINC Database Search


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MMsINC code: MMs00606259

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)c(cc1)C

InChI:

InChI=1/C17H18ClNO2/c1-11(2)21-15-8-5-13(6-9-15)17(20)19-16-10-14(18)7-4-12(16)3/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6835 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.95443	SlogP: 4.68792	Reactive groups: 0

Topological Properties
Globularity: 0.0297956	Sterimol/B1: 2.01855	Sterimol/B2: 3.03966	Sterimol/B3: 3.80814
Sterimol/B4: 7.79682	Sterimol/L: 17.383

Surface and Volume Properties
Accessible surface: 563.315	Positive charged surface: 298.857	Negative charged surface: 264.457	Volume: 292.5
Hydrophobic surface: 485.042	Hydrophilic surface: 78.273

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.