MMsINC Database Search


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MMsINC code: MMs02576665

Type: Neutral
Formula: C₁₈H₁₇ClFNO₄

SMILES:

Clc1ccc(OC(C(OC(C(=O)Nc2ccc(F)cc2)C)=O)C)cc1

InChI:

InChI=1/C18H17ClFNO4/c1-11(17(22)21-15-7-5-14(20)6-8-15)25-18(23)12(2)24-16-9-3-13(19)4-10-16/h3-12H,1-2H3,(H,21,22)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5954 kcal/mol

Physical Properties
Molecular Weight: 365.788 g/mol	logS: -5.52355	SlogP: 3.8168	Reactive groups: 0

Topological Properties
Globularity: 0.0386971	Sterimol/B1: 2.16181	Sterimol/B2: 3.47495	Sterimol/B3: 3.62824
Sterimol/B4: 7.5424	Sterimol/L: 19.8628

Surface and Volume Properties
Accessible surface: 627.416	Positive charged surface: 305.182	Negative charged surface: 322.234	Volume: 326.375
Hydrophobic surface: 512.768	Hydrophilic surface: 114.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.