MMsINC Database Search


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MMsINC code: MMs03082911

Type: Neutral
Formula: C₁₀H₂₁NO₇

SMILES:

OC1C(O)C(O)(CC(NC(CO)CO)C1O)CO

InChI:

InChI=1/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7+,8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.02 kcal/mol

Physical Properties
Molecular Weight: 267.278 g/mol	logS: 1.70969	SlogP: -4.4924	Reactive groups: 0

Topological Properties
Globularity: 0.141598	Sterimol/B1: 2.61286	Sterimol/B2: 3.2716	Sterimol/B3: 3.9194
Sterimol/B4: 5.86484	Sterimol/L: 12.8585

Surface and Volume Properties
Accessible surface: 461.792	Positive charged surface: 384.055	Negative charged surface: 77.7368	Volume: 236.375
Hydrophobic surface: 190.596	Hydrophilic surface: 271.196

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03082912
PUBCHEM-ZINC03875283