NCID-ZINC04428522

MMsINC code: MMs02386849

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-23(30)9-8-22(28)29)10-11-24(15,2)20(17)13-21(27)25(18,19)3/h15-20H,4-13H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,20+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=113.315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -4.49697
• SlogP: 4.1899
• Reactive groups: 1

Topological Properties

• Globularity: 0.119471
• Sterimol/B1: 2.4264
• Sterimol/B2: 3.02198
• Sterimol/B3: 5.92196
• Sterimol/B4: 7.843
• Sterimol/L: 19.6463

Surface and Volume Properties

• Accessible surface: 669.833
• Positive charged surface: 445.576
• Negative charged surface: 224.257
• Volume: 415.5
• Hydrophobic surface: 458.902
• Hydrophilic surface: 210.931

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1