MMsINC Database Search


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MMsINC code: MMs00854047

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC(C)C)cc2O)c1ccc(O)cc1

InChI:

InChI=1/C18H16O5/c1-10(2)23-13-7-15(20)17-16(8-13)22-9-14(18(17)21)11-3-5-12(19)6-4-11/h3-10,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1525 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.24018	SlogP: 3.5012	Reactive groups: 1

Topological Properties
Globularity: 0.0256177	Sterimol/B1: 2.39548	Sterimol/B2: 3.23496	Sterimol/B3: 3.63926
Sterimol/B4: 4.94173	Sterimol/L: 18.1828

Surface and Volume Properties
Accessible surface: 551.52	Positive charged surface: 331.961	Negative charged surface: 219.559	Volume: 290.25
Hydrophobic surface: 385.342	Hydrophilic surface: 166.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.