MMsINC Database Search


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MMsINC code: MMs00920334

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2noc(c2)-c2ccccc2O)c(OC)cc1

InChI:

InChI=1/C17H13ClN2O4/c1-23-15-7-6-10(18)8-12(15)19-17(22)13-9-16(24-20-13)11-4-2-3-5-14(11)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)=104.485 kcal/mol

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

Topological Properties
Globularity: 0.00995244	Sterimol/B1: 2.53849	Sterimol/B2: 2.61614	Sterimol/B3: 2.64058
Sterimol/B4: 8.65683	Sterimol/L: 17.6844

Surface and Volume Properties
Accessible surface: 586.58	Positive charged surface: 319.186	Negative charged surface: 267.394	Volume: 300.875
Hydrophobic surface: 464.023	Hydrophilic surface: 122.557

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.