MMsINC Database Search


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MMsINC code: MMs01410164

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H16ClNO4/c1-11(21)13-5-4-8-16(10-13)20-17(22)12(2)24-18(23)14-6-3-7-15(19)9-14/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6599 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.13681	SlogP: 3.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0360314	Sterimol/B1: 2.21492	Sterimol/B2: 3.56848	Sterimol/B3: 3.90809
Sterimol/B4: 8.30719	Sterimol/L: 16.6145

Surface and Volume Properties
Accessible surface: 606.559	Positive charged surface: 296.557	Negative charged surface: 310.002	Volume: 314.75
Hydrophobic surface: 476.054	Hydrophilic surface: 130.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.