MMsINC Database Search


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MMsINC code: MMs02229144

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

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

InChI:

InChI=1/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.504 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -4.51605	SlogP: 1.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0599405	Sterimol/B1: 2.89806	Sterimol/B2: 3.94295	Sterimol/B3: 6.05232
Sterimol/B4: 6.2073	Sterimol/L: 13.6923

Surface and Volume Properties
Accessible surface: 521.622	Positive charged surface: 291.139	Negative charged surface: 224.86	Volume: 274.25
Hydrophobic surface: 346.576	Hydrophilic surface: 175.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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.