MMsINC Database Search


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MMsINC code: MMs01342609

Type: Neutral
Formula: C₂₀H₁₉F₂NO₃

SMILES:

Fc1cc(ccc1)C1(CCCC1)C(OCC(=O)Nc1cc(F)ccc1)=O

InChI:

InChI=1/C20H19F2NO3/c21-15-6-3-5-14(11-15)20(9-1-2-10-20)19(25)26-13-18(24)23-17-8-4-7-16(22)12-17/h3-8,11-12H,1-2,9-10,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1983 kcal/mol

Physical Properties
Molecular Weight: 359.372 g/mol	logS: -5.74641	SlogP: 3.9585	Reactive groups: 0

Topological Properties
Globularity: 0.0933561	Sterimol/B1: 3.32816	Sterimol/B2: 3.89057	Sterimol/B3: 4.11903
Sterimol/B4: 7.66879	Sterimol/L: 16.2224

Surface and Volume Properties
Accessible surface: 603.844	Positive charged surface: 339.143	Negative charged surface: 264.701	Volume: 327.25
Hydrophobic surface: 540.421	Hydrophilic surface: 63.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.