MMsINC Database Search


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MMsINC code: MMs02334499

Type: Neutral
Formula: C₁₅H₁₈O₆

SMILES:

O(C)c1cc(ccc1OC)\C=C(\CC(O)=O)/C(OCC)=O

InChI:

InChI=1/C15H18O6/c1-4-21-15(18)11(9-14(16)17)7-10-5-6-12(19-2)13(8-10)20-3/h5-8H,4,9H2,1-3H3,(H,16,17)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3992 kcal/mol

Physical Properties
Molecular Weight: 294.303 g/mol	logS: -2.58775	SlogP: 2.125	Reactive groups: 0

Topological Properties
Globularity: 0.0366733	Sterimol/B1: 2.61848	Sterimol/B2: 3.37874	Sterimol/B3: 5.19156
Sterimol/B4: 5.29966	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 545.211	Positive charged surface: 398.93	Negative charged surface: 146.281	Volume: 273.5
Hydrophobic surface: 395.06	Hydrophilic surface: 150.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02334500
NCID-ZINC01706084