PUBCHEM-ZINC05247542

MMsINC code: MMs03227564

• Type: Neutral
• Formula: C₂₂H₃₆O₇
• SMILES: OC12C3C(C4(CCC(O)CC4(O)CC3)CO)C(O)CC1(C)C(CC2)C(OCC)=O
• InChI: InChI=1/C22H36O7/c1-3-29-18(26)15-6-9-22(28)14-5-8-21(27)10-13(24)4-7-20(21,12-23)17(14)16(25)11-19(15,22)2/h13-17,23-25,27-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,19+,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=191.658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.523 g/mol
• logS: -1.66087
• SlogP: 0.7423
• Reactive groups: 0

Topological Properties

• Globularity: 0.18778
• Sterimol/B1: 2.14053
• Sterimol/B2: 3.70779
• Sterimol/B3: 5.11131
• Sterimol/B4: 7.80303
• Sterimol/L: 15.3748

Surface and Volume Properties

• Accessible surface: 603.888
• Positive charged surface: 457.48
• Negative charged surface: 146.408
• Volume: 385.25
• Hydrophobic surface: 373.553
• Hydrophilic surface: 230.335

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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