SIAL-ZINC04544892

MMsINC code: MMs03921917

• Type: Neutral
• Formula: C₂₆H₄₃NO₅
• SMILES: OC1C2C3CCC(C(CCC(=O)NCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
• InChI: InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=177.31 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.632 g/mol
• logS: -6.43642
• SlogP: 3.5941
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651194
• Sterimol/B1: 2.30358
• Sterimol/B2: 3.86468
• Sterimol/B3: 4.81891
• Sterimol/B4: 6.55198
• Sterimol/L: 21.714

Surface and Volume Properties

• Accessible surface: 700.174
• Positive charged surface: 513.622
• Negative charged surface: 186.553
• Volume: 443.375
• Hydrophobic surface: 425.001
• Hydrophilic surface: 275.173

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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