MMsINC Database Search


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MMsINC code: MMs02888309

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)C=1NOC(C=1C(=O)NCCO)c1ccccc1OC

InChI:

InChI=1/C19H19ClN2O4/c1-25-15-5-3-2-4-14(15)18-16(19(24)21-10-11-23)17(22-26-18)12-6-8-13(20)9-7-12/h2-9,18,22-23H,10-11H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9963 kcal/mol

Physical Properties
Molecular Weight: 374.824 g/mol	logS: -4.45077	SlogP: 2.5398	Reactive groups: 0

Topological Properties
Globularity: 0.223426	Sterimol/B1: 2.48706	Sterimol/B2: 5.08381	Sterimol/B3: 5.80929
Sterimol/B4: 6.2591	Sterimol/L: 15.2531

Surface and Volume Properties
Accessible surface: 593.377	Positive charged surface: 370.324	Negative charged surface: 223.053	Volume: 338
Hydrophobic surface: 484.533	Hydrophilic surface: 108.844

Pharmacophoric Properties
Hydrogen bond donors: 3	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.