MMsINC Database Search


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MMsINC code: MMs00604038

Type: Neutral
Formula: C₁₇H₁₃FO₄

SMILES:

Fc1ccccc1OC1=COc2c(cc(CC)c(O)c2)C1=O

InChI:

InChI=1/C17H13FO4/c1-2-10-7-11-15(8-13(10)19)21-9-16(17(11)20)22-14-6-4-3-5-12(14)18/h3-9,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2266 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -4.90925	SlogP: 3.58917	Reactive groups: 1

Topological Properties
Globularity: 0.0831003	Sterimol/B1: 2.49281	Sterimol/B2: 3.14549	Sterimol/B3: 4.89035
Sterimol/B4: 5.81726	Sterimol/L: 15.6381

Surface and Volume Properties
Accessible surface: 518.423	Positive charged surface: 276.56	Negative charged surface: 241.864	Volume: 268
Hydrophobic surface: 423.172	Hydrophilic surface: 95.251

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

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Ions/Tautomers related molecules: no related molecules available.