PUBCHEM-ZINC04831292

MMsINC code: MMs03177084

• Type: Neutral
• Formula: C₂₁H₃₄O₆
• SMILES: OC12CCC(O)(C(O)C)C1(C)C(O)CC1C2(O)CC=C2CC(O)CCC12C
• InChI: InChI=1/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15-,16+,17-,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=224.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.497 g/mol
• logS: -1.2121
• SlogP: 0.6226
• Reactive groups: 0

Topological Properties

• Globularity: 0.144186
• Sterimol/B1: 3.72434
• Sterimol/B2: 3.82069
• Sterimol/B3: 4.46493
• Sterimol/B4: 4.88623
• Sterimol/L: 15.4695

Surface and Volume Properties

• Accessible surface: 538.841
• Positive charged surface: 408.138
• Negative charged surface: 130.704
• Volume: 361.375
• Hydrophobic surface: 318.753
• Hydrophilic surface: 220.088

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 1