MMsINC Database Search


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MMsINC code: MMs01976957

Type: Neutral
Formula: C₁₇H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)COc1cc(ccc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C17H15FN2O3/c1-17(15(21)19-16(22)20-17)12-3-2-4-14(9-12)23-10-11-5-7-13(18)8-6-11/h2-9H,10H2,1H3,(H2,19,20,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0005 kcal/mol

Physical Properties
Molecular Weight: 314.316 g/mol	logS: -4.34885	SlogP: 3.0372	Reactive groups: 0

Topological Properties
Globularity: 0.0916355	Sterimol/B1: 2.08563	Sterimol/B2: 4.65318	Sterimol/B3: 5.34575
Sterimol/B4: 5.53643	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 549.201	Positive charged surface: 291.46	Negative charged surface: 257.741	Volume: 282.625
Hydrophobic surface: 383.51	Hydrophilic surface: 165.691

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.