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MMsINC code: MMs01698547

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc(cc2OCCCOc12)\C=C\C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H18ClNO4/c1-23-15-6-4-14(5-7-15)21-18(22)8-3-13-11-16(20)19-17(12-13)24-9-2-10-25-19/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.648 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -5.09673	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0150475	Sterimol/B1: 2.74097	Sterimol/B2: 2.99567	Sterimol/B3: 3.18171
Sterimol/B4: 6.63616	Sterimol/L: 20.5328

Surface and Volume Properties
Accessible surface: 618.588	Positive charged surface: 383.16	Negative charged surface: 235.428	Volume: 325
Hydrophobic surface: 544.772	Hydrophilic surface: 73.816

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.