MMsINC Database Search


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

MMsINC code: MMs02485184

Type: Neutral
Formula: C₁₀H₁₇NO₅

SMILES:

O(C(=O)C)C1CN2C(C(O)C1O)C(O)CC2

InChI:

InChI=1/C10H17NO5/c1-5(12)16-7-4-11-3-2-6(13)8(11)10(15)9(7)14/h6-10,13-15H,2-4H2,1H3/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)=79.4082 kcal/mol

Physical Properties
Molecular Weight: 231.248 g/mol	logS: 0.20421	SlogP: -1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.285298	Sterimol/B1: 2.70051	Sterimol/B2: 2.77636	Sterimol/B3: 5.02363
Sterimol/B4: 5.89671	Sterimol/L: 11.718

Surface and Volume Properties
Accessible surface: 422.126	Positive charged surface: 332.687	Negative charged surface: 89.4392	Volume: 207.875
Hydrophobic surface: 279.489	Hydrophilic surface: 142.637

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.