AURORAFEINCHEMIE-ZINC04064237

MMsINC code: MMs00465233

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
• InChI: InChI=1/C23H34O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h14,16-19H,3-13H2,1-2H3,(H,25,26)/t14-,16+,17+,18-,19-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=106.265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -4.917
• SlogP: 4.3748
• Reactive groups: 1

Topological Properties

• Globularity: 0.0893493
• Sterimol/B1: 3.14714
• Sterimol/B2: 4.05598
• Sterimol/B3: 5.0298
• Sterimol/B4: 5.4579
• Sterimol/L: 19.5845

Surface and Volume Properties

• Accessible surface: 622.198
• Positive charged surface: 423.658
• Negative charged surface: 198.54
• Volume: 380.25
• Hydrophobic surface: 426.72
• Hydrophilic surface: 195.478

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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