MMsINC Database Search


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MMsINC code: MMs03068659

Type: Neutral
Formula: C₁₂H₁₃F₂NO₂

SMILES:

Fc1cc(F)ccc1CN1CCCC1C(O)=O

InChI:

InChI=1/C12H13F2NO2/c13-9-4-3-8(10(14)6-9)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2892 kcal/mol

Physical Properties
Molecular Weight: 241.237 g/mol	logS: -2.39451	SlogP: 2.2802	Reactive groups: 0

Topological Properties
Globularity: 0.114787	Sterimol/B1: 2.93033	Sterimol/B2: 3.45959	Sterimol/B3: 3.6404
Sterimol/B4: 5.02954	Sterimol/L: 12.5643

Surface and Volume Properties
Accessible surface: 423.37	Positive charged surface: 260.893	Negative charged surface: 162.478	Volume: 214.25
Hydrophobic surface: 336.228	Hydrophilic surface: 87.142

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.