MMsINC Database Search


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MMsINC code: MMs02375507

Type: Neutral
Formula: C₁₃H₁₆ClFO₂

SMILES:

Clc1cc(F)cc(C(=O)CCCCCC)c1O

InChI:

InChI=1/C13H16ClFO2/c1-2-3-4-5-6-12(16)10-7-9(15)8-11(14)13(10)17/h7-8,17H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9324 kcal/mol

Physical Properties
Molecular Weight: 258.72 g/mol	logS: -4.62712	SlogP: 4.3378	Reactive groups: 0

Topological Properties
Globularity: 0.0192015	Sterimol/B1: 2.44102	Sterimol/B2: 2.45556	Sterimol/B3: 3.98258
Sterimol/B4: 4.70496	Sterimol/L: 16.9409

Surface and Volume Properties
Accessible surface: 492.776	Positive charged surface: 291.475	Negative charged surface: 201.301	Volume: 239.375
Hydrophobic surface: 406.107	Hydrophilic surface: 86.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.