ANALYTICONDISCOVERY-ZINC04221873

MMsINC code: MMs00030261

• Type: Neutral
• Formula: C₂₄H₃₈N₄O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)C(NC)CC(C)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C24H38N4O7/c1-13(2)9-17(26-3)22(32)27-18-11-24(34,12-19(29)20(18)30)23(33)28-16(21(25)31)10-14-5-7-15(35-4)8-6-14/h5-8,13,16-20,26,29-30,34H,9-12H2,1-4H3,(H2,25,31)(H,27,32)(H,28,33)/t16-,17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=139.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.589 g/mol
• logS: -3.36511
• SlogP: -1.42663
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726361
• Sterimol/B1: 2.9343
• Sterimol/B2: 4.27417
• Sterimol/B3: 5.46915
• Sterimol/B4: 8.95804
• Sterimol/L: 20.083

Surface and Volume Properties

• Accessible surface: 813.246
• Positive charged surface: 596.252
• Negative charged surface: 216.994
• Volume: 471.375
• Hydrophobic surface: 504.239
• Hydrophilic surface: 309.007

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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