MMsINC Database Search


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MMsINC code: MMs00622211

Type: Neutral
Formula: C₁₈H₁₅FO₄

SMILES:

Fc1ccccc1OC=1C(=O)c2cc(CC)c(O)cc2OC=1C

InChI:

InChI=1/C18H15FO4/c1-3-11-8-12-16(9-14(11)20)22-10(2)18(17(12)21)23-15-7-5-4-6-13(15)19/h4-9,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2288 kcal/mol

Physical Properties
Molecular Weight: 314.312 g/mol	logS: -5.21541	SlogP: 3.97927	Reactive groups: 1

Topological Properties
Globularity: 0.084156	Sterimol/B1: 2.13144	Sterimol/B2: 3.43543	Sterimol/B3: 4.12839
Sterimol/B4: 6.93661	Sterimol/L: 15.2832

Surface and Volume Properties
Accessible surface: 532.678	Positive charged surface: 293.433	Negative charged surface: 239.245	Volume: 286.5
Hydrophobic surface: 440.726	Hydrophilic surface: 91.952

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.