PUBCHEM-ZINC06358225

MMsINC code: MMs03684607

• Type: Ionized
• Formula: C₂₃H₃₅O₆-
• SMILES: O(C(=O)C(CC)C)C1C2C(=CCC(C)C2CCC(O)CC(O)CC(=O)[O-])C=CC1
• InChI: InChI=1/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h5-6,9,14-15,17-20,22,24-25H,4,7-8,10-13H2,1-3H3,(H,26,27)/p-1/t14-,15-,17+,18+,19-,20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=23.1002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.527 g/mol
• logS: -3.52272
• SlogP: 2.1349
• Reactive groups: 0

Topological Properties

• Globularity: 0.152158
• Sterimol/B1: 2.20806
• Sterimol/B2: 2.87607
• Sterimol/B3: 7.00601
• Sterimol/B4: 8.39963
• Sterimol/L: 19.8963

Surface and Volume Properties

• Accessible surface: 710.927
• Positive charged surface: 476.598
• Negative charged surface: 234.329
• Volume: 411.875
• Hydrophobic surface: 470.418
• Hydrophilic surface: 240.509

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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