MMsINC Database Search


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MMsINC code: MMs02436866

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1C(C)(C)C(=O)C=C1/C(=C/COc1cc2OC(=O)C=Cc2cc1)/C

InChI:

InChI=1/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4919 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.07099	SlogP: 3.2057	Reactive groups: 1

Topological Properties
Globularity: 0.0682423	Sterimol/B1: 2.45469	Sterimol/B2: 3.33724	Sterimol/B3: 4.10475
Sterimol/B4: 7.95122	Sterimol/L: 16.4268

Surface and Volume Properties
Accessible surface: 583.851	Positive charged surface: 324.012	Negative charged surface: 259.838	Volume: 310.25
Hydrophobic surface: 412.963	Hydrophilic surface: 170.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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.