MMsINC Database Search


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MMsINC code: MMs02479114

Type: Neutral
Formula: C₁₁H₂₁NO₉

SMILES:

OC1C(O)CN(OCC(O)C(O)C(O)C(O)C=O)CC1O

InChI:

InChI=1/C11H21NO9/c13-3-7(16)10(19)11(20)8(17)4-21-12-1-5(14)9(18)6(15)2-12/h3,5-11,14-20H,1-2,4H2/t5-,6+,7-,8+,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.977 kcal/mol

Physical Properties
Molecular Weight: 311.287 g/mol	logS: 1.73034	SlogP: -5.0412	Reactive groups: 1

Topological Properties
Globularity: 0.0428132	Sterimol/B1: 2.52731	Sterimol/B2: 3.46611	Sterimol/B3: 3.79101
Sterimol/B4: 5.52659	Sterimol/L: 16.4753

Surface and Volume Properties
Accessible surface: 525.513	Positive charged surface: 387.729	Negative charged surface: 137.784	Volume: 263.75
Hydrophobic surface: 209.398	Hydrophilic surface: 316.115

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.