MMsINC Database Search


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MMsINC code: MMs00374785

Type: Tautomer
Formula: C₂₀H₁₈ClNO₅

SMILES:

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

InChI:

InChI=1/C20H18ClNO5/c1-27-10-9-22-17(13-3-2-4-15(23)11-13)16(19(25)20(22)26)18(24)12-5-7-14(21)8-6-12/h2-8,11,17,23,25H,9-10H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1937 kcal/mol

Physical Properties
Molecular Weight: 387.819 g/mol	logS: -4.37758	SlogP: 3.3658	Reactive groups: 1

Topological Properties
Globularity: 0.292224	Sterimol/B1: 3.26046	Sterimol/B2: 3.33137	Sterimol/B3: 6.3668
Sterimol/B4: 9.68912	Sterimol/L: 13.8436

Surface and Volume Properties
Accessible surface: 624.574	Positive charged surface: 361.901	Negative charged surface: 262.673	Volume: 348.125
Hydrophobic surface: 469.462	Hydrophilic surface: 155.112

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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Parent related molecule:

MMs00374784
ASINEX-ZINC04820151