MMsINC Database Search


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MMsINC code: MMs00604131

Type: Neutral
Formula: C₁₇H₁₃FO₄

SMILES:

Fc1ccc(OC=2C(=O)c3c(OC=2C)c(C)c(O)cc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7519 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -4.70019	SlogP: 3.72532	Reactive groups: 1

Topological Properties
Globularity: 0.0967177	Sterimol/B1: 2.98493	Sterimol/B2: 3.46553	Sterimol/B3: 4.22181
Sterimol/B4: 6.25122	Sterimol/L: 15.0929

Surface and Volume Properties
Accessible surface: 507.329	Positive charged surface: 273.447	Negative charged surface: 233.882	Volume: 266.625
Hydrophobic surface: 430.591	Hydrophilic surface: 76.738

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.