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MMsINC code: MMs00912517

Type: Neutral
Formula: C₂₁H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H18ClNO4/c1-27-21(26)15-3-2-4-18(13-15)23-17(10-12-20(24)25)9-11-19(23)14-5-7-16(22)8-6-14/h2-9,11,13H,10,12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5286 kcal/mol

Physical Properties
Molecular Weight: 383.831 g/mol	logS: -5.12288	SlogP: 4.60147	Reactive groups: 0

Topological Properties
Globularity: 0.144416	Sterimol/B1: 2.36777	Sterimol/B2: 2.48895	Sterimol/B3: 5.27449
Sterimol/B4: 10.5711	Sterimol/L: 14.8546

Surface and Volume Properties
Accessible surface: 632.088	Positive charged surface: 347.017	Negative charged surface: 285.071	Volume: 351.125
Hydrophobic surface: 487.838	Hydrophilic surface: 144.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00912518
CHEMDIV-ZINC03634706