MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02477031

Type: Neutral
Formula: C₉H₁₅NO₅

SMILES:

O1C(C=O)C(O)C(NC(=O)C)CC1OC

InChI:

InChI=1/C9H15NO5/c1-5(12)10-6-3-8(14-2)15-7(4-11)9(6)13/h4,6-9,13H,3H2,1-2H3,(H,10,12)/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9147 kcal/mol

Physical Properties
Molecular Weight: 217.221 g/mol	logS: -0.1171	SlogP: -1.1877	Reactive groups: 1

Topological Properties
Globularity: 0.0941192	Sterimol/B1: 2.96506	Sterimol/B2: 3.20783	Sterimol/B3: 3.70295
Sterimol/B4: 5.73298	Sterimol/L: 12.2282

Surface and Volume Properties
Accessible surface: 423.227	Positive charged surface: 312.746	Negative charged surface: 110.481	Volume: 197
Hydrophobic surface: 275.227	Hydrophilic surface: 148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.