MMsINC Database Search


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MMsINC code: MMs00548848

Type: Neutral
Formula: C₂₃H₁₈FNO

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H18FNO/c1-2-25-21-6-4-3-5-19(21)20-15-16(7-13-22(20)25)8-14-23(26)17-9-11-18(24)12-10-17/h3-15H,2H2,1H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1405 kcal/mol

Physical Properties
Molecular Weight: 343.401 g/mol	logS: -6.61629	SlogP: 6.116	Reactive groups: 1

Topological Properties
Globularity: 0.00930325	Sterimol/B1: 2.04196	Sterimol/B2: 2.51176	Sterimol/B3: 3.41967
Sterimol/B4: 8.09337	Sterimol/L: 19.0395

Surface and Volume Properties
Accessible surface: 603.557	Positive charged surface: 298.779	Negative charged surface: 294.907	Volume: 337.75
Hydrophobic surface: 546.402	Hydrophilic surface: 57.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.