PUBCHEM-ZINC06020282

MMsINC code: MMs03495338

• Type: Neutral
• Formula: C₁₀H₁₉NO₅
• SMILES: OC(C(C(O)C)(C)C)C(=O)NCCC(O)=O
• InChI: InChI=1/C10H19NO5/c1-6(12)10(2,3)8(15)9(16)11-5-4-7(13)14/h6,8,12,15H,4-5H2,1-3H3,(H,11,16)(H,13,14)/t6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=46.5928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 233.264 g/mol
• logS: -0.16831
• SlogP: -0.6548
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997252
• Sterimol/B1: 2.45841
• Sterimol/B2: 3.04771
• Sterimol/B3: 4.06329
• Sterimol/B4: 5.09403
• Sterimol/L: 14.5695

Surface and Volume Properties

• Accessible surface: 436.264
• Positive charged surface: 276.17
• Negative charged surface: 160.094
• Volume: 219
• Hydrophobic surface: 185.83
• Hydrophilic surface: 250.434

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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