MMsINC Database Search


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MMsINC code: MMs00665702

Type: Neutral
Formula: C₁₇H₁₆Cl₂FNO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCCc1ccc(F)cc1)C

InChI:

InChI=1/C17H16Cl2FNO2/c1-11(23-16-7-4-13(18)10-15(16)19)17(22)21-9-8-12-2-5-14(20)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.794 kcal/mol

Physical Properties
Molecular Weight: 356.224 g/mol	logS: -5.52797	SlogP: 4.25867	Reactive groups: 0

Topological Properties
Globularity: 0.052866	Sterimol/B1: 2.07447	Sterimol/B2: 3.84771	Sterimol/B3: 4.17053
Sterimol/B4: 6.10845	Sterimol/L: 19.9177

Surface and Volume Properties
Accessible surface: 611.451	Positive charged surface: 281.126	Negative charged surface: 330.325	Volume: 312.625
Hydrophobic surface: 546.099	Hydrophilic surface: 65.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.