AURORAFEINCHEMIE-ZINC04064239

MMsINC code: MMs00465235

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=114.359 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: 0.0771938
• Sterimol/B1: 2.61067
• Sterimol/B2: 3.21314
• Sterimol/B3: 5.21683
• Sterimol/B4: 5.65792
• Sterimol/L: 19.6666

Surface and Volume Properties

• Accessible surface: 625.749
• Positive charged surface: 429.365
• Negative charged surface: 196.385
• Volume: 378.875
• Hydrophobic surface: 430.582
• Hydrophilic surface: 195.167

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