ANALYTICONDISCOVERY-ZINC04236943

MMsINC code: MMs00032780

• Type: Neutral
• Formula: C₃₁H₄₄N₂O₇
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(COC1CNC(=O)C1CCCC1)C)C
• InChI: InChI=1/C31H44N2O7/c1-30-12-11-26-31(2,17-37-28(40-26)16-33-29(36)20-5-3-4-6-20)25(30)10-8-22(34)21(30)14-27(35)32-15-19-7-9-23-24(13-19)39-18-38-23/h7,9,13,20-22,25-26,28,34H,3-6,8,10-12,14-18H2,1-2H3,(H,32,35)(H,33,36)/t21-,22-,25+,26-,28-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=144.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.7 g/mol
• logS: -5.11928
• SlogP: 3.9294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424246
• Sterimol/B1: 2.39631
• Sterimol/B2: 4.5708
• Sterimol/B3: 5.60659
• Sterimol/B4: 6.12818
• Sterimol/L: 26.8552

Surface and Volume Properties

• Accessible surface: 872.686
• Positive charged surface: 648.797
• Negative charged surface: 223.888
• Volume: 533.5
• Hydrophobic surface: 664.592
• Hydrophilic surface: 208.094

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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