PUBCHEM-ZINC06067699

MMsINC code: MMs03520648

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C1(CCC1C2(O)CC(O)C2=CC(O)CCC12C)C
• InChI: InChI=1/C24H32O6/c1-21-8-5-15(25)11-17(21)18(26)12-23(28)19(21)7-9-22(2)16(6-10-24(22,23)29)14-3-4-20(27)30-13-14/h3-4,11,13,15-16,18-19,25-26,28-29H,5-10,12H2,1-2H3/t15-,16+,18+,19+,21-,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=188.918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -3.35135
• SlogP: 2.1238
• Reactive groups: 0

Topological Properties

• Globularity: 0.137502
• Sterimol/B1: 2.57546
• Sterimol/B2: 3.29658
• Sterimol/B3: 5.47801
• Sterimol/B4: 5.9481
• Sterimol/L: 17.5961

Surface and Volume Properties

• Accessible surface: 577.498
• Positive charged surface: 382.14
• Negative charged surface: 195.358
• Volume: 387.25
• Hydrophobic surface: 361.202
• Hydrophilic surface: 216.296

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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