MMsINC Database Search


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MMsINC code: MMs02009787

Type: Neutral
Formula: C₂₅H₂₀FNO₄

SMILES:

Fc1cc(ccc1)C(Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1)=O

InChI:

InChI=1/C25H20FNO4/c1-3-30-25(29)23-16(2)27(19-10-5-4-6-11-19)22-13-12-20(15-21(22)23)31-24(28)17-8-7-9-18(26)14-17/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.71 kcal/mol

Physical Properties
Molecular Weight: 417.436 g/mol	logS: -6.82402	SlogP: 5.47392	Reactive groups: 0

Topological Properties
Globularity: 0.0667933	Sterimol/B1: 2.49556	Sterimol/B2: 2.98769	Sterimol/B3: 4.73539
Sterimol/B4: 11.6101	Sterimol/L: 18.5647

Surface and Volume Properties
Accessible surface: 711.642	Positive charged surface: 387.418	Negative charged surface: 319.266	Volume: 394.375
Hydrophobic surface: 622.145	Hydrophilic surface: 89.497

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.