MMsINC Database Search


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MMsINC code: MMs00627845

Type: Neutral
Formula: C₁₇H₁₂ClNO₄

SMILES:

Clc1cc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)c(OC)cc1

InChI:

InChI=1/C17H12ClNO4/c1-22-15-7-6-10(18)8-12(15)19-17(21)16-9-13(20)11-4-2-3-5-14(11)23-16/h2-9H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5619 kcal/mol

Physical Properties
Molecular Weight: 329.739 g/mol	logS: -5.56169	SlogP: 3.4463	Reactive groups: 1

Topological Properties
Globularity: 0.0203069	Sterimol/B1: 2.36868	Sterimol/B2: 2.39786	Sterimol/B3: 3.51529
Sterimol/B4: 8.35251	Sterimol/L: 16.043

Surface and Volume Properties
Accessible surface: 551.064	Positive charged surface: 297.554	Negative charged surface: 253.51	Volume: 285.5
Hydrophobic surface: 460.221	Hydrophilic surface: 90.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.