MMsINC Database Search


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MMsINC code: MMs00629898

Type: Neutral
Formula: C₁₅H₁₃F₂NO₂

SMILES:

Fc1cccc(F)c1NC(=O)C(OC)c1ccccc1

InChI:

InChI=1/C15H13F2NO2/c1-20-14(10-6-3-2-4-7-10)15(19)18-13-11(16)8-5-9-12(13)17/h2-9,14H,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9852 kcal/mol

Physical Properties
Molecular Weight: 277.27 g/mol	logS: -4.08747	SlogP: 3.3865	Reactive groups: 0

Topological Properties
Globularity: 0.137914	Sterimol/B1: 2.09516	Sterimol/B2: 2.97476	Sterimol/B3: 4.27161
Sterimol/B4: 8.30103	Sterimol/L: 12.9144

Surface and Volume Properties
Accessible surface: 490.66	Positive charged surface: 285.884	Negative charged surface: 204.775	Volume: 252.875
Hydrophobic surface: 456.739	Hydrophilic surface: 33.921

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.