MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00622245

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cccc(NC(=O)C(Oc2ccccc2OC)C)c1C

InChI:

InChI=1/C17H18ClNO3/c1-11-13(18)7-6-8-14(11)19-17(20)12(2)22-16-10-5-4-9-15(16)21-3/h4-10,12H,1-3H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.298 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.70404	SlogP: 4.06302	Reactive groups: 0

Topological Properties
Globularity: 0.0738125	Sterimol/B1: 2.86542	Sterimol/B2: 2.86591	Sterimol/B3: 5.27594
Sterimol/B4: 7.08371	Sterimol/L: 16.0884

Surface and Volume Properties
Accessible surface: 574.453	Positive charged surface: 332.614	Negative charged surface: 241.839	Volume: 299.625
Hydrophobic surface: 513.359	Hydrophilic surface: 61.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.