AURORAFEINCHEMIE-ZINC04029017

MMsINC code: MMs00463239

• Type: Neutral
• Formula: C₂₅H₄₃NO₅
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C25H43NO5/c1-4-5-8-11-20(27)16-14-19-15-17-22(28)21(19)12-9-6-7-10-13-23(29)26-24(18(2)3)25(30)31/h14,16,18-21,24,27H,4-13,15,17H2,1-3H3,(H,26,29)(H,30,31)/b16-14+/t19-,20-,21+,24-/m0/s1

Potential Energy
Epot(MMFF94)=64.1473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.621 g/mol
• logS: -4.77558
• SlogP: 4.6451
• Reactive groups: 0

Topological Properties

• Globularity: 0.0252753
• Sterimol/B1: 2.34219
• Sterimol/B2: 3.02594
• Sterimol/B3: 4.88741
• Sterimol/B4: 9.39717
• Sterimol/L: 26.7469

Surface and Volume Properties

• Accessible surface: 859.072
• Positive charged surface: 640.474
• Negative charged surface: 218.598
• Volume: 463.125
• Hydrophobic surface: 605.106
• Hydrophilic surface: 253.966

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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