AURORAFEINCHEMIE-ZINC04027073

MMsINC code: MMs00462019

• 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)=127.446 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: 0.187033
• Sterimol/B1: 2.23932
• Sterimol/B2: 3.7863
• Sterimol/B3: 4.27405
• Sterimol/B4: 10.8024
• Sterimol/L: 14.4169

Surface and Volume Properties

• Accessible surface: 643.017
• Positive charged surface: 420.053
• Negative charged surface: 222.964
• Volume: 411.625
• Hydrophobic surface: 436.358
• Hydrophilic surface: 206.659

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