MMsINC Database Search


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MMsINC code: MMs01232262

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

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

InChI:

InChI=1/C17H18ClNO3/c1-11(2)22-14-7-4-12(5-8-14)17(20)19-15-10-13(18)6-9-16(15)21-3/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)=97.3152 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.84434	SlogP: 4.3881	Reactive groups: 0

Topological Properties
Globularity: 0.0282047	Sterimol/B1: 2.02789	Sterimol/B2: 4.81383	Sterimol/B3: 5.01847
Sterimol/B4: 6.12542	Sterimol/L: 17.3478

Surface and Volume Properties
Accessible surface: 577.317	Positive charged surface: 340.151	Negative charged surface: 237.166	Volume: 302.25
Hydrophobic surface: 492.348	Hydrophilic surface: 84.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.