MMsINC Database Search


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MMsINC code: MMs00307526

Type: Neutral
Formula: C₁₈H₁₂FNO₂

SMILES:

Fc1cc2c(nc-3c(CCc4c-3cccc4)c2C(O)=O)cc1

InChI:

InChI=1/C18H12FNO2/c19-11-6-8-15-14(9-11)16(18(21)22)13-7-5-10-3-1-2-4-12(10)17(13)20-15/h1-4,6,8-9H,5,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9035 kcal/mol

Physical Properties
Molecular Weight: 293.297 g/mol	logS: -5.16533	SlogP: 3.83764	Reactive groups: 0

Topological Properties
Globularity: 0.0267717	Sterimol/B1: 2.96237	Sterimol/B2: 3.20658	Sterimol/B3: 3.95387
Sterimol/B4: 6.39762	Sterimol/L: 14.5069

Surface and Volume Properties
Accessible surface: 491.142	Positive charged surface: 252.654	Negative charged surface: 228.744	Volume: 265
Hydrophobic surface: 390.096	Hydrophilic surface: 101.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00307527
ASINEX-ZINC04130315