MMsINC Database Search


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MMsINC code: MMs01768045

Type: Neutral
Formula: C₂₃H₁₅FO₄

SMILES:

Fc1ccc(cc1)C(Oc1cc2OC(C)=C(C(=O)c2cc1)c1ccccc1)=O

InChI:

InChI=1/C23H15FO4/c1-14-21(15-5-3-2-4-6-15)22(25)19-12-11-18(13-20(19)27-14)28-23(26)16-7-9-17(24)10-8-16/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.412 kcal/mol

Physical Properties
Molecular Weight: 374.367 g/mol	logS: -6.97448	SlogP: 5.0512	Reactive groups: 1

Topological Properties
Globularity: 0.044374	Sterimol/B1: 2.26691	Sterimol/B2: 3.2277	Sterimol/B3: 3.96085
Sterimol/B4: 7.04982	Sterimol/L: 20.8535

Surface and Volume Properties
Accessible surface: 632.428	Positive charged surface: 325.179	Negative charged surface: 307.249	Volume: 343.375
Hydrophobic surface: 569.312	Hydrophilic surface: 63.116

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.