AURORAFEINCHEMIE-ZINC04027075

MMsINC code: MMs00462023

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• SMILES: O(C(=O)CCC(O)=O)C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20-,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=127.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -4.41443
• SlogP: 4.11
• Reactive groups: 1

Topological Properties

• Globularity: 0.231808
• Sterimol/B1: 2.56215
• Sterimol/B2: 3.75424
• Sterimol/B3: 4.45536
• Sterimol/B4: 11.047
• Sterimol/L: 14.7507

Surface and Volume Properties

• Accessible surface: 618.821
• Positive charged surface: 402.24
• Negative charged surface: 216.581
• Volume: 411.125
• Hydrophobic surface: 412.785
• Hydrophilic surface: 206.036

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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