MMsINC Database Search


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MMsINC code: MMs02658467

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

O1c2c(C=CC1=O)c(OC)cc(OC)c2CC(O)C(O)(C)C

InChI:

InChI=1/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.408 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -3.15613	SlogP: 1.31027	Reactive groups: 0

Topological Properties
Globularity: 0.0758976	Sterimol/B1: 2.40532	Sterimol/B2: 4.26729	Sterimol/B3: 4.82361
Sterimol/B4: 7.43294	Sterimol/L: 14.3523

Surface and Volume Properties
Accessible surface: 527.46	Positive charged surface: 372.062	Negative charged surface: 155.398	Volume: 288.25
Hydrophobic surface: 378.447	Hydrophilic surface: 149.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.