NCID-ZINC05052863

MMsINC code: MMs02434212

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O(C(=O)CCC(O)=O)C1C2(C(CC1O)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C22H28O6/c1-22-9-8-15-14-5-3-13(23)10-12(14)2-4-16(15)17(22)11-18(24)21(22)28-20(27)7-6-19(25)26/h3,5,10,15-18,21,23-24H,2,4,6-9,11H2,1H3,(H,25,26)/t15-,16+,17+,18+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=103.499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -4.18447
• SlogP: 2.99567
• Reactive groups: 1

Topological Properties

• Globularity: 0.252039
• Sterimol/B1: 2.09577
• Sterimol/B2: 2.76796
• Sterimol/B3: 5.80801
• Sterimol/B4: 10.4554
• Sterimol/L: 14.8363

Surface and Volume Properties

• Accessible surface: 613.908
• Positive charged surface: 421.175
• Negative charged surface: 192.733
• Volume: 363.875
• Hydrophobic surface: 390.46
• Hydrophilic surface: 223.448

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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