MMsINC Database Search


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MMsINC code: MMs01736851

Type: Neutral
Formula: C₁₅H₉FO₄

SMILES:

Fc1ccc(cc1)C1=COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C15H9FO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9738 kcal/mol

Physical Properties
Molecular Weight: 272.231 g/mol	logS: -3.83036	SlogP: 2.8531	Reactive groups: 1

Topological Properties
Globularity: 0.0324168	Sterimol/B1: 2.097	Sterimol/B2: 3.47717	Sterimol/B3: 3.52202
Sterimol/B4: 4.8424	Sterimol/L: 15.1712

Surface and Volume Properties
Accessible surface: 460.421	Positive charged surface: 241.301	Negative charged surface: 219.119	Volume: 230.375
Hydrophobic surface: 340.458	Hydrophilic surface: 119.963

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.