MMsINC Database Search


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MMsINC code: MMs01436271

Type: Neutral
Formula: C₁₆H₂₁FN₂O₄

SMILES:

Fc1cc(ccc1)C(=O)NCC(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C16H21FN2O4/c1-3-5-11(2)19-14(20)10-23-15(21)9-18-16(22)12-6-4-7-13(17)8-12/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,18,22)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9079 kcal/mol

Physical Properties
Molecular Weight: 324.352 g/mol	logS: -3.77814	SlogP: 1.4035	Reactive groups: 1

Topological Properties
Globularity: 0.0280453	Sterimol/B1: 2.24232	Sterimol/B2: 2.53254	Sterimol/B3: 4.43338
Sterimol/B4: 6.46995	Sterimol/L: 20.2488

Surface and Volume Properties
Accessible surface: 615.523	Positive charged surface: 383.275	Negative charged surface: 232.248	Volume: 306.375
Hydrophobic surface: 441.122	Hydrophilic surface: 174.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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.