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MMsINC code: MMs01706011

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

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

InChI:

InChI=1/C18H18ClNO5/c1-3-24-15-9-12(18(22)23)14(10-16(15)25-4-2)20-17(21)11-7-5-6-8-13(11)19/h5-10H,3-4H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9648 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.81374	SlogP: 4.0879	Reactive groups: 0

Topological Properties
Globularity: 0.0276253	Sterimol/B1: 2.99257	Sterimol/B2: 3.55532	Sterimol/B3: 5.37602
Sterimol/B4: 7.73742	Sterimol/L: 17.4306

Surface and Volume Properties
Accessible surface: 619.141	Positive charged surface: 372.412	Negative charged surface: 246.729	Volume: 325.25
Hydrophobic surface: 455.339	Hydrophilic surface: 163.802

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

MMs01706012
ENAMINE-ZINC06850829