MMsINC Database Search


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MMsINC code: MMs03462669

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OCC(O)C(OC)(C)C

InChI:

InChI=1/C17H18O6/c1-17(2,20-3)12(18)9-22-16-14-11(6-7-21-14)8-10-4-5-13(19)23-15(10)16/h4-8,12,18H,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.563 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -4.86123	SlogP: 2.5297	Reactive groups: 0

Topological Properties
Globularity: 0.0832216	Sterimol/B1: 2.78599	Sterimol/B2: 4.43548	Sterimol/B3: 5.09004
Sterimol/B4: 7.10878	Sterimol/L: 13.6042

Surface and Volume Properties
Accessible surface: 549.554	Positive charged surface: 331.011	Negative charged surface: 212.747	Volume: 291.875
Hydrophobic surface: 405.139	Hydrophilic surface: 144.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.