MMsINC Database Search


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MMsINC code: MMs03780618

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

Oc1cc(ccc1O)-c1c(c2cc(O)c(O)cc2cc1C)C

InChI:

InChI=1/C18H16O4/c1-9-5-12-7-16(21)17(22)8-13(12)10(2)18(9)11-3-4-14(19)15(20)6-11/h3-8,19-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.509 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.18918	SlogP: 3.94604	Reactive groups: 0

Topological Properties
Globularity: 0.0723337	Sterimol/B1: 2.38933	Sterimol/B2: 3.13315	Sterimol/B3: 4.31033
Sterimol/B4: 7.05918	Sterimol/L: 15.3902

Surface and Volume Properties
Accessible surface: 516.649	Positive charged surface: 310.544	Negative charged surface: 193.798	Volume: 275.75
Hydrophobic surface: 322.067	Hydrophilic surface: 194.582

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.