NCID-ZINC04692041

MMsINC code: MMs02393671

• Type: Neutral
• Formula: C₂₅H₃₄O₉
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)COCC(O)=O
• InChI: InChI=1/C25H34O9/c1-23-7-5-15(26)9-14(23)3-4-16-17-6-8-25(32,24(17,2)10-18(27)22(16)23)19(28)11-34-21(31)13-33-12-20(29)30/h9,16-18,22,27,32H,3-8,10-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=195.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.538 g/mol
• logS: -3.68396
• SlogP: 1.4337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0546846
• Sterimol/B1: 2.12577
• Sterimol/B2: 3.94783
• Sterimol/B3: 5.35794
• Sterimol/B4: 7.34023
• Sterimol/L: 21.7091

Surface and Volume Properties

• Accessible surface: 720.851
• Positive charged surface: 480.991
• Negative charged surface: 239.861
• Volume: 434.125
• Hydrophobic surface: 421.024
• Hydrophilic surface: 299.827

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0