NCID-ZINC04416790

MMsINC code: MMs02386520

• Type: Neutral
• Formula: C₁₉H₂₆O₁₁
• SMILES: O=C1C(CC(CC1(CCC(O)=O)CCC(O)=O)C(O)=O)(CCC(O)=O)CCC(O)=O
• InChI: InChI=1/C19H26O11/c20-12(21)1-5-18(6-2-13(22)23)9-11(16(28)29)10-19(17(18)30,7-3-14(24)25)8-4-15(26)27/h11H,1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)

Potential Energy
Epot(MMFF94)=82.1342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.406 g/mol
• logS: 0.19321
• SlogP: 1.4821
• Reactive groups: 0

Topological Properties

• Globularity: 0.36732
• Sterimol/B1: 3.22458
• Sterimol/B2: 4.86102
• Sterimol/B3: 6.51885
• Sterimol/B4: 6.97945
• Sterimol/L: 12.5292

Surface and Volume Properties

• Accessible surface: 633.317
• Positive charged surface: 370.953
• Negative charged surface: 262.364
• Volume: 363
• Hydrophobic surface: 154.569
• Hydrophilic surface: 478.748

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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