MMsINC Database Search


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MMsINC code: MMs03090385

Type: Neutral
Formula: C₁₁H₂₀O₁₀

SMILES:

O1C(CO)C(O)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI:

InChI=1/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.668 kcal/mol

Physical Properties
Molecular Weight: 312.271 g/mol	logS: 1.34018	SlogP: -4.7581	Reactive groups: 0

Topological Properties
Globularity: 0.0852835	Sterimol/B1: 2.95569	Sterimol/B2: 3.68824	Sterimol/B3: 4.04531
Sterimol/B4: 5.2159	Sterimol/L: 15.0942

Surface and Volume Properties
Accessible surface: 502.812	Positive charged surface: 398.673	Negative charged surface: 104.14	Volume: 255.25
Hydrophobic surface: 203.444	Hydrophilic surface: 299.368

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.