MMsINC Database Search


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MMsINC code: MMs00666804

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₃

SMILES:

Clc1cc(ccc1OC(C)C)\C=C/1\NC(=O)N(Cc2ccccc2F)C\1=O

InChI:

InChI=1/C20H18ClFN2O3/c1-12(2)27-18-8-7-13(9-15(18)21)10-17-19(25)24(20(26)23-17)11-14-5-3-4-6-16(14)22/h3-10,12H,11H2,1-2H3,(H,23,26)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2302 kcal/mol

Physical Properties
Molecular Weight: 388.826 g/mol	logS: -5.87573	SlogP: 4.6256	Reactive groups: 0

Topological Properties
Globularity: 0.100427	Sterimol/B1: 2.53104	Sterimol/B2: 4.37666	Sterimol/B3: 5.53866
Sterimol/B4: 6.79851	Sterimol/L: 16.8195

Surface and Volume Properties
Accessible surface: 631.563	Positive charged surface: 354.653	Negative charged surface: 276.91	Volume: 344.875
Hydrophobic surface: 498.052	Hydrophilic surface: 133.511

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.