MMsINC Database Search


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MMsINC code: MMs01646790

Type: Neutral
Formula: C₁₆H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)CCOc1ccccc1OC

InChI:

InChI=1/C16H15F2NO3/c1-21-14-4-2-3-5-15(14)22-9-8-16(20)19-13-7-6-11(17)10-12(13)18/h2-7,10H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4141 kcal/mol

Physical Properties
Molecular Weight: 307.296 g/mol	logS: -3.95395	SlogP: 3.381	Reactive groups: 0

Topological Properties
Globularity: 0.0140175	Sterimol/B1: 2.52483	Sterimol/B2: 2.5678	Sterimol/B3: 2.84255
Sterimol/B4: 7.09711	Sterimol/L: 17.2602

Surface and Volume Properties
Accessible surface: 559.227	Positive charged surface: 340.727	Negative charged surface: 218.5	Volume: 274.5
Hydrophobic surface: 506.857	Hydrophilic surface: 52.37

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