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MMsINC code: MMs01116599

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1ccccc1OCCCOc1cc(ccc1)\C=N\NC(OC)=O

InChI:

InChI=1/C18H19ClN2O4/c1-23-18(22)21-20-13-14-6-4-7-15(12-14)24-10-5-11-25-17-9-3-2-8-16(17)19/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4609 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.67823	SlogP: 3.8778	Reactive groups: 0

Topological Properties
Globularity: 0.00395618	Sterimol/B1: 2.37629	Sterimol/B2: 2.37743	Sterimol/B3: 2.97128
Sterimol/B4: 6.19188	Sterimol/L: 22.7012

Surface and Volume Properties
Accessible surface: 674.171	Positive charged surface: 417.085	Negative charged surface: 257.086	Volume: 337.75
Hydrophobic surface: 564.357	Hydrophilic surface: 109.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.