PUBCHEM-ZINC05951730

MMsINC code: MMs03457599

• Type: Neutral
• Formula: C₁₂H₂₃NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C12H23NO8/c1-2-3-4-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)5-14/h6-10,14-18H,2-5H2,1H3,(H,13,19)(H,20,21)/t6-,7-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=87.5992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.315 g/mol
• logS: -0.30567
• SlogP: -2.8181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866605
• Sterimol/B1: 2.38049
• Sterimol/B2: 3.10554
• Sterimol/B3: 3.84941
• Sterimol/B4: 8.76711
• Sterimol/L: 14.4602

Surface and Volume Properties

• Accessible surface: 555.926
• Positive charged surface: 379.378
• Negative charged surface: 176.548
• Volume: 278.25
• Hydrophobic surface: 230.812
• Hydrophilic surface: 325.114

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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