PUBCHEM-ZINC05762644

MMsINC code: MMs03376031

• Type: Neutral
• Formula: C₁₄H₂₄NO₄-
• SMILES: O(C(CNC(=O)C1CCC(C(O)=O)(C)C1(C)C)[CH2-])C
• InChI: InChI=1/C14H24NO4/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18)/q-1/t9-,10+,14-/m1/s1

Potential Energy
Epot(MMFF94)=69.1686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.349 g/mol
• logS: -1.57737
• SlogP: 1.47879
• Reactive groups: 0

Topological Properties

• Globularity: 0.13954
• Sterimol/B1: 2.5858
• Sterimol/B2: 3.4205
• Sterimol/B3: 4.61069
• Sterimol/B4: 5.86165
• Sterimol/L: 13.7607

Surface and Volume Properties

• Accessible surface: 494.119
• Positive charged surface: 311.953
• Negative charged surface: 182.166
• Volume: 272.375
• Hydrophobic surface: 313.965
• Hydrophilic surface: 180.154

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1