MMsINC Database Search


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MMsINC code: MMs02454235

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1C(CO)C(O)C(OC)C(NC(=O)C)C1OC

InChI:

InChI=1/C10H19NO6/c1-5(13)11-7-9(15-2)8(14)6(4-12)17-10(7)16-3/h6-10,12,14H,4H2,1-3H3,(H,11,13)/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)=76.4491 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.17712	SlogP: -1.7694	Reactive groups: 0

Topological Properties
Globularity: 0.111546	Sterimol/B1: 3.03389	Sterimol/B2: 3.30013	Sterimol/B3: 5.65608
Sterimol/B4: 6.18714	Sterimol/L: 12.8969

Surface and Volume Properties
Accessible surface: 468.404	Positive charged surface: 379.251	Negative charged surface: 89.1523	Volume: 229
Hydrophobic surface: 333.89	Hydrophilic surface: 134.514

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.