MMsINC Database Search


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MMsINC code: MMs00024517

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.842 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.7527	SlogP: 3.3141	Reactive groups: 1

Topological Properties
Globularity: 0.119904	Sterimol/B1: 2.57559	Sterimol/B2: 2.82265	Sterimol/B3: 6.11741
Sterimol/B4: 6.79929	Sterimol/L: 17.6417

Surface and Volume Properties
Accessible surface: 597.619	Positive charged surface: 416.921	Negative charged surface: 180.698	Volume: 301.125
Hydrophobic surface: 499.781	Hydrophilic surface: 97.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.