PUBCHEM-ZINC04134473

MMsINC code: MMs03093561

• Type: Neutral
• Formula: C₂₄H₃₈O₆
• SMILES: O(C(=O)C(CC)C)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(O)=O
• InChI: InChI=1/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

Potential Energy
Epot(MMFF94)=120.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.562 g/mol
• logS: -3.46404
• SlogP: 3.7156
• Reactive groups: 0

Topological Properties

• Globularity: 0.0772429
• Sterimol/B1: 2.45703
• Sterimol/B2: 2.91743
• Sterimol/B3: 4.30468
• Sterimol/B4: 11.2094
• Sterimol/L: 19.1472

Surface and Volume Properties

• Accessible surface: 699.676
• Positive charged surface: 485.002
• Negative charged surface: 214.675
• Volume: 428.5
• Hydrophobic surface: 436.686
• Hydrophilic surface: 262.99

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