MMsINC Database Search


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MMsINC code: MMs02836602

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C)C(=O)N(C1=O)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C20H17ClN2O4/c1-3-27-20(26)13-7-5-9-15(11-13)23-18(24)16(21)17(19(23)25)22-14-8-4-6-12(2)10-14/h4-11,22H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.907 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.19299	SlogP: 3.71632	Reactive groups: 1

Topological Properties
Globularity: 0.028792	Sterimol/B1: 3.39544	Sterimol/B2: 3.51585	Sterimol/B3: 3.81285
Sterimol/B4: 6.80925	Sterimol/L: 20.7905

Surface and Volume Properties
Accessible surface: 643.457	Positive charged surface: 343.959	Negative charged surface: 299.498	Volume: 348
Hydrophobic surface: 511.003	Hydrophilic surface: 132.454

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.