MMsINC Database Search


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MMsINC code: MMs00490787

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NC)cc1

InChI:

InChI=1/C12H13FN2O2/c1-14-12(17)8-6-11(16)15(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6685 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -1.73577	SlogP: 0.9246	Reactive groups: 0

Topological Properties
Globularity: 0.0273913	Sterimol/B1: 2.56778	Sterimol/B2: 3.49863	Sterimol/B3: 3.52708
Sterimol/B4: 4.86528	Sterimol/L: 15.2109

Surface and Volume Properties
Accessible surface: 434.707	Positive charged surface: 283.422	Negative charged surface: 151.285	Volume: 215.375
Hydrophobic surface: 353.467	Hydrophilic surface: 81.24

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.