MMsINC Database Search


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MMsINC code: MMs03839433

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1C(O)(CN2CCOCC2)C(O)C(O)C1CO

InChI:

InChI=1/C10H19NO6/c12-5-7-8(13)9(14)10(15,17-7)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/t7-,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.376 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.68281	SlogP: -2.8799	Reactive groups: 0

Topological Properties
Globularity: 0.104145	Sterimol/B1: 2.73475	Sterimol/B2: 3.84168	Sterimol/B3: 3.85059
Sterimol/B4: 5.96765	Sterimol/L: 12.2899

Surface and Volume Properties
Accessible surface: 441.279	Positive charged surface: 370.032	Negative charged surface: 71.2468	Volume: 222.5
Hydrophobic surface: 268.581	Hydrophilic surface: 172.698

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

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Ions/Tautomers related molecules: no related molecules available.