MMsINC Database Search


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MMsINC code: MMs03744023

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)NCC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H18ClNO4/c1-22-15-6-8-16(9-7-15)23-11-14(20)10-19-17(21)12-2-4-13(18)5-3-12/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7717 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -3.95786	SlogP: 2.5183	Reactive groups: 0

Topological Properties
Globularity: 0.0113357	Sterimol/B1: 2.32336	Sterimol/B2: 2.74142	Sterimol/B3: 3.57668
Sterimol/B4: 5.7383	Sterimol/L: 21.7092

Surface and Volume Properties
Accessible surface: 616.231	Positive charged surface: 356.599	Negative charged surface: 259.632	Volume: 309.25
Hydrophobic surface: 514.546	Hydrophilic surface: 101.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.