MMsINC Database Search


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MMsINC code: MMs00575191

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(OC)=O)C2=O)cccc3)ccc1

InChI:

InChI=1/C17H13ClN2O4/c1-24-15(21)10-19-14-8-3-2-7-13(14)16(22)20(17(19)23)12-6-4-5-11(18)9-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1499 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.69224	SlogP: 3.0998	Reactive groups: 1

Topological Properties
Globularity: 0.111668	Sterimol/B1: 2.18727	Sterimol/B2: 3.04176	Sterimol/B3: 4.8697
Sterimol/B4: 9.69729	Sterimol/L: 14.2184

Surface and Volume Properties
Accessible surface: 563.108	Positive charged surface: 302.153	Negative charged surface: 260.955	Volume: 297.75
Hydrophobic surface: 467.914	Hydrophilic surface: 95.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.