MMsINC Database Search


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MMsINC code: MMs01323493

Type: Neutral
Formula: C₁₇H₂₁ClFNO₃

SMILES:

Clc1cc(F)ccc1C(OCC(=O)N(CC)C1CCCCC1)=O

InChI:

InChI=1/C17H21ClFNO3/c1-2-20(13-6-4-3-5-7-13)16(21)11-23-17(22)14-9-8-12(19)10-15(14)18/h8-10,13H,2-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3377 kcal/mol

Physical Properties
Molecular Weight: 341.81 g/mol	logS: -4.66081	SlogP: 3.8171	Reactive groups: 0

Topological Properties
Globularity: 0.0602593	Sterimol/B1: 2.56111	Sterimol/B2: 2.91605	Sterimol/B3: 4.57801
Sterimol/B4: 7.90484	Sterimol/L: 15.9488

Surface and Volume Properties
Accessible surface: 572.994	Positive charged surface: 343.374	Negative charged surface: 229.62	Volume: 312.875
Hydrophobic surface: 507.508	Hydrophilic surface: 65.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.