MMsINC Database Search


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MMsINC code: MMs00653285

Type: Neutral
Formula: C₁₄H₁₇ClFNO₂

SMILES:

Clc1cccc(F)c1CC(=O)NC(C)C1OCCC1

InChI:

InChI=1/C14H17ClFNO2/c1-9(13-6-3-7-19-13)17-14(18)8-10-11(15)4-2-5-12(10)16/h2,4-5,9,13H,3,6-8H2,1H3,(H,17,18)/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2393 kcal/mol

Physical Properties
Molecular Weight: 285.746 g/mol	logS: -3.64398	SlogP: 2.70527	Reactive groups: 0

Topological Properties
Globularity: 0.0716923	Sterimol/B1: 2.00366	Sterimol/B2: 2.91623	Sterimol/B3: 3.96114
Sterimol/B4: 6.58184	Sterimol/L: 15.5946

Surface and Volume Properties
Accessible surface: 513.551	Positive charged surface: 307.773	Negative charged surface: 205.778	Volume: 260.5
Hydrophobic surface: 456.365	Hydrophilic surface: 57.186

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