MMsINC Database Search


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MMsINC code: MMs00598555

Type: Neutral
Formula: C₁₁H₁₁FN₂O₂

SMILES:

Fc1ccc(NCN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C11H11FN2O2/c12-8-1-3-9(4-2-8)13-7-14-10(15)5-6-11(14)16/h1-4,13H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3724 kcal/mol

Physical Properties
Molecular Weight: 222.219 g/mol	logS: -1.54839	SlogP: 1.3441	Reactive groups: 0

Topological Properties
Globularity: 0.126908	Sterimol/B1: 2.59429	Sterimol/B2: 2.65612	Sterimol/B3: 4.16478
Sterimol/B4: 4.92701	Sterimol/L: 12.5104

Surface and Volume Properties
Accessible surface: 407.677	Positive charged surface: 236.825	Negative charged surface: 170.851	Volume: 197.5
Hydrophobic surface: 308.052	Hydrophilic surface: 99.625

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.