MMsINC Database Search


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MMsINC code: MMs00128283

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)C)ccc1

InChI:

InChI=1/C17H13ClN2O3/c1-20-13-8-3-2-7-12(13)15(21)14(17(20)23)16(22)19-11-6-4-5-10(18)9-11/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)=84.9031 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.52359	SlogP: 3.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0117147	Sterimol/B1: 2.24386	Sterimol/B2: 2.28078	Sterimol/B3: 2.97703
Sterimol/B4: 7.36774	Sterimol/L: 16.3109

Surface and Volume Properties
Accessible surface: 527.585	Positive charged surface: 276.383	Negative charged surface: 251.202	Volume: 287.5
Hydrophobic surface: 433.914	Hydrophilic surface: 93.671

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.