MMsINC Database Search


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MMsINC code: MMs02456979

Type: Neutral
Formula: C₁₁H₁₆O₆

SMILES:

Oc1cc(O)ccc1CC(O)C(O)C(O)CO

InChI:

InChI=1/C11H16O6/c12-5-10(16)11(17)9(15)3-6-1-2-7(13)4-8(6)14/h1-2,4,9-17H,3,5H2/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2462 kcal/mol

Physical Properties
Molecular Weight: 244.243 g/mol	logS: 0.11415	SlogP: -1.28473	Reactive groups: 0

Topological Properties
Globularity: 0.0757087	Sterimol/B1: 2.42101	Sterimol/B2: 2.99639	Sterimol/B3: 3.4913
Sterimol/B4: 5.35407	Sterimol/L: 15.0322

Surface and Volume Properties
Accessible surface: 451.957	Positive charged surface: 306.372	Negative charged surface: 145.584	Volume: 218.375
Hydrophobic surface: 219.536	Hydrophilic surface: 232.421

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.