MMsINC Database Search


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MMsINC code: MMs00712041

Type: Neutral
Formula: C₁₈H₁₆FNO₃

SMILES:

Fc1ccc(-n2c3c(cc(O)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C18H16FNO3/c1-3-23-18(22)17-11(2)20(13-6-4-12(19)5-7-13)16-9-8-14(21)10-15(16)17/h4-10,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1338 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -4.34801	SlogP: 3.96032	Reactive groups: 0

Topological Properties
Globularity: 0.079056	Sterimol/B1: 2.46405	Sterimol/B2: 2.71343	Sterimol/B3: 4.70326
Sterimol/B4: 8.34537	Sterimol/L: 15.6321

Surface and Volume Properties
Accessible surface: 557.39	Positive charged surface: 313.112	Negative charged surface: 238.525	Volume: 293.625
Hydrophobic surface: 446.259	Hydrophilic surface: 111.131

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.