PUBCHEM-ZINC02187185

MMsINC code: MMs02883234

• Type: Neutral
• Formula: C₂₆H₄₃NO₆
• SMILES: OC1CC2C3(C(CC(O)CC3)CCC2(O)C2CCC(C(CCC(=O)NCC(O)=O)C)C12C)C
• InChI: InChI=1/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-25(18,3)21(29)13-20-24(2)10-9-17(28)12-16(24)8-11-26(19,20)33/h15-21,28-29,33H,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)=205.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.631 g/mol
• logS: -3.9634
• SlogP: 2.709
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639729
• Sterimol/B1: 2.49744
• Sterimol/B2: 4.03251
• Sterimol/B3: 4.09618
• Sterimol/B4: 6.06626
• Sterimol/L: 22.853

Surface and Volume Properties

• Accessible surface: 703.979
• Positive charged surface: 511.43
• Negative charged surface: 192.549
• Volume: 450.125
• Hydrophobic surface: 396.469
• Hydrophilic surface: 307.51

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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