MMsINC Database Search


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MMsINC code: MMs00374715

Type: Neutral
Formula: C₂₁H₂₀ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCOC)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C21H20ClNO5/c1-28-11-3-10-23-18(14-4-2-5-16(24)12-14)17(20(26)21(23)27)19(25)13-6-8-15(22)9-7-13/h2,4-9,12,18,24,26H,3,10-11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7911 kcal/mol

Physical Properties
Molecular Weight: 401.846 g/mol	logS: -4.57935	SlogP: 3.7559	Reactive groups: 1

Topological Properties
Globularity: 0.152896	Sterimol/B1: 3.9888	Sterimol/B2: 5.20832	Sterimol/B3: 5.34346
Sterimol/B4: 5.98092	Sterimol/L: 17.7913

Surface and Volume Properties
Accessible surface: 653.473	Positive charged surface: 386.935	Negative charged surface: 266.538	Volume: 363.75
Hydrophobic surface: 484.93	Hydrophilic surface: 168.543

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00374716
ASINEX-ZINC04820130