MMsINC Database Search


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MMsINC code: MMs00715227

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

o1c(ccc1COc1ccc(OCC)cc1)C(Oc1ccccc1)=O

InChI:

InChI=1/C20H18O5/c1-2-22-15-8-10-16(11-9-15)23-14-18-12-13-19(24-18)20(21)25-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9503 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.5993	SlogP: 4.7429	Reactive groups: 0

Topological Properties
Globularity: 0.0397892	Sterimol/B1: 2.78602	Sterimol/B2: 3.19606	Sterimol/B3: 4.95288
Sterimol/B4: 6.31331	Sterimol/L: 21.4796

Surface and Volume Properties
Accessible surface: 648.979	Positive charged surface: 379.669	Negative charged surface: 269.31	Volume: 323
Hydrophobic surface: 559.521	Hydrophilic surface: 89.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.