MMsINC Database Search


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MMsINC code: MMs02882683

Type: Neutral
Formula: C₂₁H₁₇ClFNO

SMILES:

Clc1cc(NC(=O)C(C)c2cc(F)c(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C21H17ClFNO/c1-14(21(25)24-18-9-5-8-17(22)13-18)16-10-11-19(20(23)12-16)15-6-3-2-4-7-15/h2-14H,1H3,(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9645 kcal/mol

Physical Properties
Molecular Weight: 353.824 g/mol	logS: -7.07376	SlogP: 5.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0632464	Sterimol/B1: 2.24984	Sterimol/B2: 3.5547	Sterimol/B3: 4.18463
Sterimol/B4: 9.12229	Sterimol/L: 18.2263

Surface and Volume Properties
Accessible surface: 619.578	Positive charged surface: 302.066	Negative charged surface: 312.225	Volume: 332.25
Hydrophobic surface: 572.414	Hydrophilic surface: 47.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.