ANALYTICONDISCOVERY-ZINC04236606

MMsINC code: MMs00032483

• Type: Neutral
• Formula: C₂₈H₄₇N₃O₆
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)N2CC(NC(=O)C)CC2)C1(CO)C)C
• InChI: InChI=1/C28H47N3O6/c1-18(33)29-20-12-14-31(16-20)25(35)15-21-22(34)9-10-23-27(21,2)13-11-24(28(23,3)17-32)37-26(36)30-19-7-5-4-6-8-19/h19-24,32,34H,4-17H2,1-3H3,(H,29,33)(H,30,36)/t20-,21+,22+,23-,24+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=182.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.699 g/mol
• logS: -3.5121
• SlogP: 2.7268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379823
• Sterimol/B1: 3.0765
• Sterimol/B2: 3.42719
• Sterimol/B3: 4.46229
• Sterimol/B4: 9.40305
• Sterimol/L: 24.257

Surface and Volume Properties

• Accessible surface: 838.292
• Positive charged surface: 647.104
• Negative charged surface: 191.188
• Volume: 511.375
• Hydrophobic surface: 628.519
• Hydrophilic surface: 209.773

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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