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MMsINC code: MMs01718308

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccccc1C(=O)Nc1cc(OC)c(OCC)cc1C(O)=O

InChI:

InChI=1/C17H16ClNO5/c1-3-24-15-8-11(17(21)22)13(9-14(15)23-2)19-16(20)10-6-4-5-7-12(10)18/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.121 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.48653	SlogP: 3.6978	Reactive groups: 0

Topological Properties
Globularity: 0.0247774	Sterimol/B1: 3.05174	Sterimol/B2: 3.48933	Sterimol/B3: 5.80455
Sterimol/B4: 6.1508	Sterimol/L: 17.5166

Surface and Volume Properties
Accessible surface: 584.93	Positive charged surface: 363.267	Negative charged surface: 221.662	Volume: 308
Hydrophobic surface: 443.2	Hydrophilic surface: 141.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01718309
ENAMINE-ZINC07002337