MMsINC Database Search


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MMsINC code: MMs00419973

Type: Neutral
Formula: C₁₆H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)NCC(OC)=O

InChI:

InChI=1/C16H19FN2O4/c1-23-15(21)9-18-16(22)12-8-14(20)19(10-12)7-6-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.794 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -2.14945	SlogP: 0.50587	Reactive groups: 1

Topological Properties
Globularity: 0.0247865	Sterimol/B1: 2.34223	Sterimol/B2: 3.95057	Sterimol/B3: 4.03008
Sterimol/B4: 4.48874	Sterimol/L: 20.8593

Surface and Volume Properties
Accessible surface: 591.508	Positive charged surface: 392.199	Negative charged surface: 199.31	Volume: 297.75
Hydrophobic surface: 462.282	Hydrophilic surface: 129.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.