ANALYTICONDISCOVERY-ZINC04221465

MMsINC code: MMs00029818

• Type: Ionized
• Formula: C₂₈H₃₅N₅O₈-2
• SMILES: O=C(N1CC(NC(=O)C2CC2)CC1C(=O)[O-])C1CCCCC1C(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-]
• InChI: InChI=1/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/p-2/t16-,17-,18-,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=64.8386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.615 g/mol
• logS: -2.94533
• SlogP: -2.1145
• Reactive groups: 0

Topological Properties

• Globularity: 0.133579
• Sterimol/B1: 2.34365
• Sterimol/B2: 4.09427
• Sterimol/B3: 8.29235
• Sterimol/B4: 10.6155
• Sterimol/L: 18.9276

Surface and Volume Properties

• Accessible surface: 846.079
• Positive charged surface: 528.793
• Negative charged surface: 317.287
• Volume: 518.375
• Hydrophobic surface: 575.903
• Hydrophilic surface: 270.176

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0