MMsINC Database Search


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MMsINC code: MMs00813659

Type: Neutral
Formula: C₁₈H₁₈O₇

SMILES:

O1C(=O)C(C(=O)\C=C\c2ccc(OC)c(OC)c2OC)=C(O)C=C1C

InChI:

InChI=1/C18H18O7/c1-10-9-13(20)15(18(21)25-10)12(19)7-5-11-6-8-14(22-2)17(24-4)16(11)23-3/h5-9,20H,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.908 kcal/mol

Physical Properties
Molecular Weight: 346.335 g/mol	logS: -3.99219	SlogP: 2.5674	Reactive groups: 1

Topological Properties
Globularity: 0.0238923	Sterimol/B1: 3.18154	Sterimol/B2: 3.30289	Sterimol/B3: 3.60314
Sterimol/B4: 7.24322	Sterimol/L: 17.5686

Surface and Volume Properties
Accessible surface: 596.148	Positive charged surface: 424.627	Negative charged surface: 171.521	Volume: 315
Hydrophobic surface: 462.461	Hydrophilic surface: 133.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.