MMsINC Database Search


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MMsINC code: MMs02836485

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

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

InChI:

InChI=1/C21H19ClN2O4/c1-3-10-28-21(27)14-7-5-8-15(12-14)23-18-17(22)19(25)24(20(18)26)16-9-4-6-13(2)11-16/h4-9,11-12,23H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.106 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.39476	SlogP: 4.10642	Reactive groups: 1

Topological Properties
Globularity: 0.0694927	Sterimol/B1: 2.12035	Sterimol/B2: 4.21103	Sterimol/B3: 4.82453
Sterimol/B4: 10.1753	Sterimol/L: 17.2025

Surface and Volume Properties
Accessible surface: 678.11	Positive charged surface: 372.823	Negative charged surface: 305.287	Volume: 362.75
Hydrophobic surface: 547.198	Hydrophilic surface: 130.912

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.