MMsINC Database Search


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MMsINC code: MMs02456982

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8153 kcal/mol

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

Topological Properties
Globularity: 0.0792287	Sterimol/B1: 2.46628	Sterimol/B2: 3.28537	Sterimol/B3: 3.37321
Sterimol/B4: 5.24906	Sterimol/L: 15.0338

Surface and Volume Properties
Accessible surface: 450.678	Positive charged surface: 298.888	Negative charged surface: 151.789	Volume: 220
Hydrophobic surface: 213.623	Hydrophilic surface: 237.055

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.