PUBCHEM-ZINC06592198

MMsINC code: MMs03810994

• Type: Neutral
• Formula: C₂₄H₄₁NO₅
• SMILES: O=C1CCC(\C=C/C(O)CCCCC)C1CCCCCCC(=O)NCCCC(O)=O
• InChI: InChI=1/C24H41NO5/c1-2-3-6-10-20(26)16-14-19-15-17-22(27)21(19)11-7-4-5-8-12-23(28)25-18-9-13-24(29)30/h14,16,19-21,26H,2-13,15,17-18H2,1H3,(H,25,28)(H,29,30)/b16-14-/t19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=47.7627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.594 g/mol
• logS: -4.12852
• SlogP: 4.4007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301332
• Sterimol/B1: 1.99322
• Sterimol/B2: 3.05418
• Sterimol/B3: 5.35853
• Sterimol/B4: 10.7121
• Sterimol/L: 27.0644

Surface and Volume Properties

• Accessible surface: 841.489
• Positive charged surface: 632.113
• Negative charged surface: 209.376
• Volume: 447.375
• Hydrophobic surface: 584.781
• Hydrophilic surface: 256.708

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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