MMsINC Database Search


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MMsINC code: MMs00547946

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(N1CCNCC1)C(O)=O

InChI:

InChI=1/C12H15FN2O2/c13-10-3-1-9(2-4-10)11(12(16)17)15-7-5-14-6-8-15/h1-4,11,14H,5-8H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1724 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -1.46293	SlogP: 0.9521	Reactive groups: 0

Topological Properties
Globularity: 0.15254	Sterimol/B1: 2.36868	Sterimol/B2: 4.63877	Sterimol/B3: 4.64452
Sterimol/B4: 4.99085	Sterimol/L: 12.2232

Surface and Volume Properties
Accessible surface: 428.088	Positive charged surface: 297.535	Negative charged surface: 130.554	Volume: 218
Hydrophobic surface: 318.002	Hydrophilic surface: 110.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.