MMsINC Database Search


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MMsINC code: MMs02984676

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)NC1CCCc2c1cc1OCCOc1c2

InChI:

InChI=1/C19H18ClNO3/c20-14-6-4-12(5-7-14)19(22)21-16-3-1-2-13-10-17-18(11-15(13)16)24-9-8-23-17/h4-7,10-11,16H,1-3,8-9H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2185 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.18366	SlogP: 4.01407	Reactive groups: 0

Topological Properties
Globularity: 0.095376	Sterimol/B1: 2.59606	Sterimol/B2: 4.92027	Sterimol/B3: 5.24391
Sterimol/B4: 7.07	Sterimol/L: 15.157

Surface and Volume Properties
Accessible surface: 578.685	Positive charged surface: 350.364	Negative charged surface: 228.322	Volume: 315.125
Hydrophobic surface: 529.693	Hydrophilic surface: 48.992

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

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Ions/Tautomers related molecules: no related molecules available.