MMsINC Database Search


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MMsINC code: MMs01942510

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄

SMILES:

Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C18H13ClN2O4/c1-10(22)20-12-3-5-13(6-4-12)21-18(24)17-9-15(23)14-8-11(19)2-7-16(14)25-17/h2-9H,1H3,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7689 kcal/mol

Physical Properties
Molecular Weight: 356.765 g/mol	logS: -5.72076	SlogP: 3.3961	Reactive groups: 1

Topological Properties
Globularity: 0.0145923	Sterimol/B1: 2.50924	Sterimol/B2: 3.47443	Sterimol/B3: 4.04948
Sterimol/B4: 4.95389	Sterimol/L: 20.3718

Surface and Volume Properties
Accessible surface: 592.914	Positive charged surface: 289.32	Negative charged surface: 303.594	Volume: 309.625
Hydrophobic surface: 456.257	Hydrophilic surface: 136.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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.