AURORAFEINCHEMIE-ZINC04029587

MMsINC code: MMs00463526

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15-,16+,17+,18-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=97.1346 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: 0.0671807
• Sterimol/B1: 2.85905
• Sterimol/B2: 3.60904
• Sterimol/B3: 4.78271
• Sterimol/B4: 5.36377
• Sterimol/L: 20.1472

Surface and Volume Properties

• Accessible surface: 624.033
• Positive charged surface: 429.619
• Negative charged surface: 194.414
• Volume: 381
• Hydrophobic surface: 435.736
• Hydrophilic surface: 188.297

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