CHEMDIV-ZINC00651747

MMsINC code: MMs00856534

• Type: Ionized
• Formula: C₂₃H₂₆NO₆S-
• SMILES: s1cc(-c2ccc(OCC)cc2)c(C(OCC)=O)c1NC(=O)C1CCCCC1C(=O)[O-]
• InChI: InChI=1/C23H27NO6S/c1-3-29-15-11-9-14(10-12-15)18-13-31-21(19(18)23(28)30-4-2)24-20(25)16-7-5-6-8-17(16)22(26)27/h9-13,16-17H,3-8H2,1-2H3,(H,24,25)(H,26,27)/p-1/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=53.4562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.528 g/mol
• logS: -6.41696
• SlogP: 3.4853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708526
• Sterimol/B1: 3.97231
• Sterimol/B2: 4.26779
• Sterimol/B3: 5.33317
• Sterimol/B4: 6.85536
• Sterimol/L: 20.3062

Surface and Volume Properties

• Accessible surface: 730.835
• Positive charged surface: 472.508
• Negative charged surface: 258.327
• Volume: 414
• Hydrophobic surface: 570.964
• Hydrophilic surface: 159.871

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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