MMsINC Database Search


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MMsINC code: MMs00757540

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)CCN2c3c(OC2=O)cccc3)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O4/c1-23-14-7-6-11(18)10-12(14)19-16(21)8-9-20-13-4-2-3-5-15(13)24-17(20)22/h2-7,10H,8-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7531 kcal/mol

Physical Properties
Molecular Weight: 346.77 g/mol	logS: -4.71939	SlogP: 3.6962	Reactive groups: 0

Topological Properties
Globularity: 0.0665524	Sterimol/B1: 2.52647	Sterimol/B2: 2.90049	Sterimol/B3: 5.35787
Sterimol/B4: 8.37536	Sterimol/L: 16.4709

Surface and Volume Properties
Accessible surface: 583.346	Positive charged surface: 335.138	Negative charged surface: 248.208	Volume: 305.375
Hydrophobic surface: 474.167	Hydrophilic surface: 109.179

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.