MMsINC Database Search


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MMsINC code: MMs01547989

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1n(ccc1)C)C

InChI:

InChI=1/C15H15FN2O3/c1-10(21-15(20)13-8-5-9-18(13)2)14(19)17-12-7-4-3-6-11(12)16/h3-10H,1-2H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6202 kcal/mol

Physical Properties
Molecular Weight: 290.294 g/mol	logS: -2.87538	SlogP: 2.7074	Reactive groups: 0

Topological Properties
Globularity: 0.0445917	Sterimol/B1: 2.12649	Sterimol/B2: 2.53132	Sterimol/B3: 3.988
Sterimol/B4: 6.84228	Sterimol/L: 16.5496

Surface and Volume Properties
Accessible surface: 529.775	Positive charged surface: 303.093	Negative charged surface: 226.683	Volume: 268.375
Hydrophobic surface: 418.489	Hydrophilic surface: 111.286

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.