MMsINC Database Search


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MMsINC code: MMs02153937

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2cccnc2Oc2ccccc2)c(cc1)C(OC)=O

InChI:

InChI=1/C20H15ClN2O4/c1-26-20(25)15-10-9-13(21)12-17(15)23-18(24)16-8-5-11-22-19(16)27-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.595 kcal/mol

Physical Properties
Molecular Weight: 382.803 g/mol	logS: -5.30672	SlogP: 4.5662	Reactive groups: 0

Topological Properties
Globularity: 0.0411752	Sterimol/B1: 3.21764	Sterimol/B2: 3.58175	Sterimol/B3: 3.67588
Sterimol/B4: 9.27935	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 630.763	Positive charged surface: 375.313	Negative charged surface: 255.45	Volume: 339.5
Hydrophobic surface: 570.982	Hydrophilic surface: 59.781

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.