MMsINC Database Search


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MMsINC code: MMs00946559

Type: Neutral
Formula: C₂₀H₁₇ClFNO₄

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCc3ccc(F)cc3)=C2C)cc1OC

InChI:

InChI=1/C20H17ClFNO4/c1-11-14-7-16(21)18(26-2)9-17(14)27-20(25)15(11)8-19(24)23-10-12-3-5-13(22)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.755 kcal/mol

Physical Properties
Molecular Weight: 389.81 g/mol	logS: -6.01303	SlogP: 4.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0302302	Sterimol/B1: 2.68833	Sterimol/B2: 2.92853	Sterimol/B3: 3.9005
Sterimol/B4: 6.46704	Sterimol/L: 20.5366

Surface and Volume Properties
Accessible surface: 633.217	Positive charged surface: 349.281	Negative charged surface: 283.936	Volume: 340.75
Hydrophobic surface: 532.315	Hydrophilic surface: 100.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.