ANALYTICONDISCOVERY-ZINC04221859

MMsINC code: MMs00030249

• Type: Neutral
• Formula: C₂₅H₃₇N₅O₆
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)CC(O)(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H37N5O6/c1-13(2)8-18(27-3)23(34)29-19-10-25(36,11-20(31)21(19)32)24(35)30-17(22(26)33)9-14-12-28-16-7-5-4-6-15(14)16/h4-7,12-13,17-21,27-28,31-32,36H,8-11H2,1-3H3,(H2,26,33)(H,29,34)(H,30,35)/t17-,18+,19+,20-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=126.743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.6 g/mol
• logS: -3.60463
• SlogP: -0.95393
• Reactive groups: 0

Topological Properties

• Globularity: 0.094736
• Sterimol/B1: 2.96956
• Sterimol/B2: 5.63186
• Sterimol/B3: 6.36315
• Sterimol/B4: 7.07917
• Sterimol/L: 18.8017

Surface and Volume Properties

• Accessible surface: 816.91
• Positive charged surface: 574.888
• Negative charged surface: 237.649
• Volume: 478.5
• Hydrophobic surface: 490.452
• Hydrophilic surface: 326.458

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0