NCID-ZINC04722539

MMsINC code: MMs02397653

• 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)=127.017 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: 0.137481
• Sterimol/B1: 2.09474
• Sterimol/B2: 3.5472
• Sterimol/B3: 4.52007
• Sterimol/B4: 11.115
• Sterimol/L: 15.6981

Surface and Volume Properties

• Accessible surface: 652.169
• Positive charged surface: 415.203
• Negative charged surface: 236.966
• Volume: 410.5
• Hydrophobic surface: 429.141
• Hydrophilic surface: 223.028

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