PUBCHEM-ZINC02047059

MMsINC code: MMs02865244

• Type: Neutral
• Formula: C₁₄H₂₃NO₈
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(CC=C)C(O)=O
• InChI: InChI=1/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9-,10+,11-,12+,14+/m1/s1

Potential Energy
Epot(MMFF94)=113.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.337 g/mol
• logS: -0.141
• SlogP: -2.2455
• Reactive groups: 0

Topological Properties

• Globularity: 0.163845
• Sterimol/B1: 3.36097
• Sterimol/B2: 4.53251
• Sterimol/B3: 5.26252
• Sterimol/B4: 6.92822
• Sterimol/L: 14.1716

Surface and Volume Properties

• Accessible surface: 531.631
• Positive charged surface: 371.757
• Negative charged surface: 159.874
• Volume: 297.625
• Hydrophobic surface: 270.285
• Hydrophilic surface: 261.346

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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