MMsINC Database Search


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MMsINC code: MMs02457610

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)COc1cc2NC=C(C(O)=O)C(=O)c2cc1

InChI:

InChI=1/C17H11Cl2NO4/c18-13-4-1-9(5-14(13)19)8-24-10-2-3-11-15(6-10)20-7-12(16(11)21)17(22)23/h1-7H,8H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2057 kcal/mol

Physical Properties
Molecular Weight: 364.184 g/mol	logS: -5.19995	SlogP: 4.4155	Reactive groups: 1

Topological Properties
Globularity: 0.0405444	Sterimol/B1: 2.44522	Sterimol/B2: 3.93653	Sterimol/B3: 4.20344
Sterimol/B4: 5.91475	Sterimol/L: 19.2572

Surface and Volume Properties
Accessible surface: 571.203	Positive charged surface: 258.303	Negative charged surface: 312.9	Volume: 302.5
Hydrophobic surface: 410.007	Hydrophilic surface: 161.196

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02457611
NCID-ZINC05386310