ANALYTICONDISCOVERY-ZINC03838407

MMsINC code: MMs00025890

• Type: Neutral
• Formula: C₂₇H₄₂N₄O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CC(NC(=O)CC(C)(C)C)C1)C(=O)CC(C)(C)C)C(=O)N
• InChI: InChI=1/C27H42N4O5/c1-26(2,3)14-22(32)29-18-13-21(31(16-18)23(33)15-27(4,5)6)25(35)30-20(24(28)34)12-17-8-10-19(36-7)11-9-17/h8-11,18,20-21H,12-16H2,1-7H3,(H2,28,34)(H,29,32)(H,30,35)/t18-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=151.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.656 g/mol
• logS: -6.02076
• SlogP: 2.16587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0937768
• Sterimol/B1: 4.83881
• Sterimol/B2: 4.88804
• Sterimol/B3: 6.73597
• Sterimol/B4: 7.3934
• Sterimol/L: 20.9711

Surface and Volume Properties

• Accessible surface: 856.94
• Positive charged surface: 617.058
• Negative charged surface: 239.882
• Volume: 505.375
• Hydrophobic surface: 599.298
• Hydrophilic surface: 257.642

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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