MMsINC Database Search


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MMsINC code: MMs02603039

Type: Neutral
Formula: C₂₅H₂₁FO₃

SMILES:

Fc1ccccc1COC1=C(Oc2c(cc(C)c(c2)C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H21FO3/c1-15-8-10-18(11-9-15)24-25(28-14-19-6-4-5-7-21(19)26)23(27)20-12-16(2)17(3)13-22(20)29-24/h4-13H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.664 kcal/mol

Physical Properties
Molecular Weight: 388.438 g/mol	logS: -8.11954	SlogP: 6.17806	Reactive groups: 1

Topological Properties
Globularity: 0.059007	Sterimol/B1: 2.38824	Sterimol/B2: 3.63717	Sterimol/B3: 4.23619
Sterimol/B4: 9.40828	Sterimol/L: 16.6968

Surface and Volume Properties
Accessible surface: 664.289	Positive charged surface: 383.157	Negative charged surface: 281.132	Volume: 376.75
Hydrophobic surface: 627.552	Hydrophilic surface: 36.737

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

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Ions/Tautomers related molecules: no related molecules available.