MMsINC Database Search


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MMsINC code: MMs02625447

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

O1c2c(CC(OC)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H16O6/c1-21-15-7-10-12(19)5-9(17)6-14(10)22-16(15)8-2-3-11(18)13(20)4-8/h2-6,15-20H,7H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3405 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -2.08187	SlogP: 2.29567	Reactive groups: 0

Topological Properties
Globularity: 0.087072	Sterimol/B1: 2.22407	Sterimol/B2: 2.73139	Sterimol/B3: 4.4524
Sterimol/B4: 7.62106	Sterimol/L: 14.6105

Surface and Volume Properties
Accessible surface: 525.92	Positive charged surface: 365.428	Negative charged surface: 160.492	Volume: 271.375
Hydrophobic surface: 324.753	Hydrophilic surface: 201.167

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.