MMsINC Database Search


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MMsINC code: MMs03131423

Type: Neutral
Formula: C₂₅H₁₇FO₅

SMILES:

Fc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C(=Cc1c2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H17FO5/c1-28-21-8-5-15(11-24(21)29-2)18-9-16-10-19-20(14-3-6-17(26)7-4-14)13-30-23(19)12-22(16)31-25(18)27/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.339 kcal/mol

Physical Properties
Molecular Weight: 416.404 g/mol	logS: -8.81594	SlogP: 5.7157	Reactive groups: 0

Topological Properties
Globularity: 0.0879282	Sterimol/B1: 2.6906	Sterimol/B2: 3.17849	Sterimol/B3: 6.26354
Sterimol/B4: 7.96563	Sterimol/L: 18.3734

Surface and Volume Properties
Accessible surface: 679.577	Positive charged surface: 403.947	Negative charged surface: 270.682	Volume: 377.5
Hydrophobic surface: 596.17	Hydrophilic surface: 83.407

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: 0

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Ions/Tautomers related molecules: no related molecules available.