MMsINC Database Search


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MMsINC code: MMs03077265

Type: Neutral
Formula: C₂₀H₁₉ClFNO₄

SMILES:

Clc1cc(ccc1F)C(=O)NC1c2cc(ccc2OC(C)(C)C1O)C(=O)C

InChI:

InChI=1/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.706 kcal/mol

Physical Properties
Molecular Weight: 391.826 g/mol	logS: -5.29155	SlogP: 3.7802	Reactive groups: 0

Topological Properties
Globularity: 0.127301	Sterimol/B1: 2.23919	Sterimol/B2: 3.94475	Sterimol/B3: 4.46356
Sterimol/B4: 10.6414	Sterimol/L: 14.9115

Surface and Volume Properties
Accessible surface: 608.589	Positive charged surface: 304.264	Negative charged surface: 304.325	Volume: 343.375
Hydrophobic surface: 478.933	Hydrophilic surface: 129.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.