MMsINC Database Search


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MMsINC code: MMs03520984

Type: Neutral
Formula: C₁₅H₁₆O₆

SMILES:

O1C2(CC(O)C(O)C=C2c2c(C1=O)c(O)cc(OC)c2)C

InChI:

InChI=1/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.499 kcal/mol

Physical Properties
Molecular Weight: 292.287 g/mol	logS: -2.36559	SlogP: 0.8388	Reactive groups: 0

Topological Properties
Globularity: 0.118317	Sterimol/B1: 2.14992	Sterimol/B2: 3.88437	Sterimol/B3: 5.4628
Sterimol/B4: 5.78217	Sterimol/L: 13.2638

Surface and Volume Properties
Accessible surface: 476.892	Positive charged surface: 338.569	Negative charged surface: 138.323	Volume: 256.5
Hydrophobic surface: 271.135	Hydrophilic surface: 205.757

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.