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MMsINC code: MMs02245975

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2067 kcal/mol

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

Topological Properties
Globularity: 0.174949	Sterimol/B1: 3.33227	Sterimol/B2: 4.29093	Sterimol/B3: 4.47593
Sterimol/B4: 5.83035	Sterimol/L: 13.4659

Surface and Volume Properties
Accessible surface: 473.927	Positive charged surface: 317.826	Negative charged surface: 156.102	Volume: 238.5
Hydrophobic surface: 185.813	Hydrophilic surface: 288.114

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

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Ions/Tautomers related molecules

MMs02245976
NCID-ZINC01591242