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MMsINC code: MMs02834464

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H17ClN2O4/c1-11(2)12-6-8-15(9-7-12)23-18(24)16(21)17(19(23)25)22-14-5-3-4-13(10-14)20(26)27/h3-11,22H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.969 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.48389	SlogP: 4.0528	Reactive groups: 1

Topological Properties
Globularity: 0.0451648	Sterimol/B1: 2.08364	Sterimol/B2: 3.15606	Sterimol/B3: 5.01974
Sterimol/B4: 7.44142	Sterimol/L: 18.4886

Surface and Volume Properties
Accessible surface: 622.085	Positive charged surface: 322.797	Negative charged surface: 299.288	Volume: 342.875
Hydrophobic surface: 411.377	Hydrophilic surface: 210.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02834465
PUBCHEM-ZINC01954813