ANALYTICONDISCOVERY-ZINC04221883

MMsINC code: MMs00030272

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₇
• SMILES: OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C23H34N4O7/c24-20(31)16(10-13-6-8-15(28)9-7-13)26-21(32)23(34)11-17(19(30)18(29)12-23)27-22(33)25-14-4-2-1-3-5-14/h6-9,14,16-19,28-30,34H,1-5,10-12H2,(H2,24,31)(H,26,32)(H2,25,27,33)/t16-,17-,18+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=82.7365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.546 g/mol
• logS: -2.93878
• SlogP: -0.84803
• Reactive groups: 1

Topological Properties

• Globularity: 0.0308754
• Sterimol/B1: 2.45105
• Sterimol/B2: 4.59923
• Sterimol/B3: 4.61261
• Sterimol/B4: 7.57233
• Sterimol/L: 20.7492

Surface and Volume Properties

• Accessible surface: 761.36
• Positive charged surface: 538.302
• Negative charged surface: 223.058
• Volume: 442.875
• Hydrophobic surface: 439.615
• Hydrophilic surface: 321.745

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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