PUBCHEM-ZINC05247536

MMsINC code: MMs03227558

• 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)=185.231 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: 0.105753
• Sterimol/B1: 3.03498
• Sterimol/B2: 4.4848
• Sterimol/B3: 4.80492
• Sterimol/B4: 4.89589
• Sterimol/L: 18.2745

Surface and Volume Properties

• Accessible surface: 605.818
• Positive charged surface: 473.34
• Negative charged surface: 132.478
• Volume: 384.875
• Hydrophobic surface: 379.717
• Hydrophilic surface: 226.101

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