MMsINC Database Search


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MMsINC code: MMs00796118

Type: Neutral
Formula: C₂₅H₂₀FNO₃

SMILES:

Fc1ccc(cc1)\C=C(/C(=O)c1ccc(OCCC)cc1)\c1oc2c(n1)cccc2

InChI:

InChI=1/C25H20FNO3/c1-2-15-29-20-13-9-18(10-14-20)24(28)21(16-17-7-11-19(26)12-8-17)25-27-22-5-3-4-6-23(22)30-25/h3-14,16H,2,15H2,1H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.921 kcal/mol

Physical Properties
Molecular Weight: 401.437 g/mol	logS: -7.07717	SlogP: 6.1792	Reactive groups: 1

Topological Properties
Globularity: 0.151749	Sterimol/B1: 2.82054	Sterimol/B2: 5.54554	Sterimol/B3: 6.16369
Sterimol/B4: 6.52002	Sterimol/L: 17.6913

Surface and Volume Properties
Accessible surface: 691.737	Positive charged surface: 382.762	Negative charged surface: 308.974	Volume: 384.125
Hydrophobic surface: 612.729	Hydrophilic surface: 79.008

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

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Ions/Tautomers related molecules: no related molecules available.