MMsINC Database Search


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MMsINC code: MMs00136457

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)-c1n(CC(OCC)=O)c(cc1)CCC(O)=O

InChI:

InChI=1/C17H18ClNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0287 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -3.65267	SlogP: 3.65517	Reactive groups: 1

Topological Properties
Globularity: 0.0628178	Sterimol/B1: 2.16674	Sterimol/B2: 2.86022	Sterimol/B3: 3.37264
Sterimol/B4: 10.2754	Sterimol/L: 16.2674

Surface and Volume Properties
Accessible surface: 582.286	Positive charged surface: 319.971	Negative charged surface: 262.316	Volume: 308.25
Hydrophobic surface: 431.773	Hydrophilic surface: 150.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00136458
ASINEX-ZINC00470641