MMsINC Database Search


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MMsINC code: MMs02417732

Type: Neutral
Formula: C₁₅H₁₂FNO₂

SMILES:

Fc1cc2c(-c3c(cc(NC(=O)C)cc3)C2O)cc1

InChI:

InChI=1/C15H12FNO2/c1-8(18)17-10-3-5-12-11-4-2-9(16)6-13(11)15(19)14(12)7-10/h2-7,15,19H,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4365 kcal/mol

Physical Properties
Molecular Weight: 257.264 g/mol	logS: -4.20911	SlogP: 2.9417	Reactive groups: 0

Topological Properties
Globularity: 0.0170837	Sterimol/B1: 2.34809	Sterimol/B2: 2.94392	Sterimol/B3: 4.18733
Sterimol/B4: 4.4396	Sterimol/L: 15.5421

Surface and Volume Properties
Accessible surface: 458.804	Positive charged surface: 248.496	Negative charged surface: 200.115	Volume: 234.125
Hydrophobic surface: 364.149	Hydrophilic surface: 94.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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.