MMsINC Database Search


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MMsINC code: MMs02068630

Type: Neutral
Formula: C₁₆H₁₉FN₂O₄

SMILES:

Fc1ccccc1NC(=O)C(=O)NCC1OC2(OC1)CCCC2

InChI:

InChI=1/C16H19FN2O4/c17-12-5-1-2-6-13(12)19-15(21)14(20)18-9-11-10-22-16(23-11)7-3-4-8-16/h1-2,5-6,11H,3-4,7-10H2,(H,18,20)(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6229 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -3.50052	SlogP: 1.5661	Reactive groups: 0

Topological Properties
Globularity: 0.03629	Sterimol/B1: 2.54888	Sterimol/B2: 3.32868	Sterimol/B3: 3.66541
Sterimol/B4: 6.66045	Sterimol/L: 17.3621

Surface and Volume Properties
Accessible surface: 575.129	Positive charged surface: 382.009	Negative charged surface: 193.12	Volume: 292.375
Hydrophobic surface: 469.29	Hydrophilic surface: 105.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.