ANALYTICONDISCOVERY-ZINC03840097

MMsINC code: MMs00026993

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₅
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C23H34N4O5/c1-13(2)9-18(25-3)23(32)26-16-11-15(12-19(28)20(16)29)22(31)27-17(21(24)30)10-14-7-5-4-6-8-14/h4-8,11,13,16-20,25,28-29H,9-10,12H2,1-3H3,(H2,24,30)(H,26,32)(H,27,31)/t16-,17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=100.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.548 g/mol
• logS: -3.51106
• SlogP: -0.63003
• Reactive groups: 0

Topological Properties

• Globularity: 0.155817
• Sterimol/B1: 2.54866
• Sterimol/B2: 3.79438
• Sterimol/B3: 5.87777
• Sterimol/B4: 9.45024
• Sterimol/L: 16.8355

Surface and Volume Properties

• Accessible surface: 768.144
• Positive charged surface: 524.829
• Negative charged surface: 243.314
• Volume: 435.5
• Hydrophobic surface: 473.68
• Hydrophilic surface: 294.464

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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