MMsINC Database Search


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MMsINC code: MMs00919919

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2noc(c2)-c2cc(OC)ccc2)c(O)cc1

InChI:

InChI=1/C17H13ClN2O4/c1-23-12-4-2-3-10(7-12)16-9-14(20-24-16)17(22)19-13-8-11(18)5-6-15(13)21/h2-9,21H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.59 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.97204	SlogP: 3.9615	Reactive groups: 0

Topological Properties
Globularity: 0.00978867	Sterimol/B1: 2.58704	Sterimol/B2: 2.86959	Sterimol/B3: 3.29739
Sterimol/B4: 5.99949	Sterimol/L: 19.3249

Surface and Volume Properties
Accessible surface: 581.707	Positive charged surface: 306.201	Negative charged surface: 275.506	Volume: 299.375
Hydrophobic surface: 452.374	Hydrophilic surface: 129.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.