MMsINC Database Search


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

MMsINC code: MMs02245971

Type: Neutral
Formula: C₁₁H₁₉NO₆

SMILES:

OC(=O)C(NC(CCC(O)=O)C(O)=O)CC(C)C

InChI:

InChI=1/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3821 kcal/mol

Physical Properties
Molecular Weight: 261.274 g/mol	logS: -0.98811	SlogP: 0.3933	Reactive groups: 0

Topological Properties
Globularity: 0.280244	Sterimol/B1: 2.22796	Sterimol/B2: 3.87471	Sterimol/B3: 6.03696
Sterimol/B4: 6.54581	Sterimol/L: 12.3013

Surface and Volume Properties
Accessible surface: 479.638	Positive charged surface: 291.69	Negative charged surface: 187.949	Volume: 239.125
Hydrophobic surface: 164.429	Hydrophilic surface: 315.209

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02245972
NCID-ZINC01591240