MMsINC Database Search


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MMsINC code: MMs01731020

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1C

InChI:

InChI=1/C18H14O5/c1-10-17(11-2-5-14-16(8-11)22-7-6-21-14)18(20)13-4-3-12(19)9-15(13)23-10/h2-5,8-9,19H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1723 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.45309	SlogP: 3.1697	Reactive groups: 1

Topological Properties
Globularity: 0.0556777	Sterimol/B1: 2.38315	Sterimol/B2: 2.70472	Sterimol/B3: 4.22236
Sterimol/B4: 6.89785	Sterimol/L: 16.954

Surface and Volume Properties
Accessible surface: 529.544	Positive charged surface: 340.737	Negative charged surface: 188.806	Volume: 278.5
Hydrophobic surface: 423.675	Hydrophilic surface: 105.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.