MMsINC Database Search


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MMsINC code: MMs01359466

Type: Neutral
Formula: C₂₁H₂₁ClFNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)C1(CCCC1)c1cc(F)ccc1

InChI:

InChI=1/C21H21ClFNO3/c22-17-8-6-15(7-9-17)13-24-19(25)14-27-20(26)21(10-1-2-11-21)16-4-3-5-18(23)12-16/h3-9,12H,1-2,10-11,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3781 kcal/mol

Physical Properties
Molecular Weight: 389.854 g/mol	logS: -6.12976	SlogP: 4.4169	Reactive groups: 0

Topological Properties
Globularity: 0.0498367	Sterimol/B1: 2.90113	Sterimol/B2: 3.47141	Sterimol/B3: 4.3723
Sterimol/B4: 7.44751	Sterimol/L: 18.7982

Surface and Volume Properties
Accessible surface: 659.844	Positive charged surface: 356.143	Negative charged surface: 303.701	Volume: 359.125
Hydrophobic surface: 588.052	Hydrophilic surface: 71.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.