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MMsINC code: MMs02203004

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(CCOc1cc(O)c(cc1)C(=O)C)c1cc(O)c(cc1)C(=O)C

InChI:

InChI=1/C18H18O6/c1-11(19)15-5-3-13(9-17(15)21)23-7-8-24-14-4-6-16(12(2)20)18(22)10-14/h3-6,9-10,21-22H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.986 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.18062	SlogP: 2.9608	Reactive groups: 0

Topological Properties
Globularity: 0.0273362	Sterimol/B1: 2.66075	Sterimol/B2: 3.09769	Sterimol/B3: 3.96914
Sterimol/B4: 4.97228	Sterimol/L: 20.0728

Surface and Volume Properties
Accessible surface: 598.072	Positive charged surface: 369.738	Negative charged surface: 228.335	Volume: 307.625
Hydrophobic surface: 432.214	Hydrophilic surface: 165.858

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.