ANALYTICONDISCOVERY-ZINC04236946

MMsINC code: MMs00032783

• Type: Neutral
• Formula: C₃₁H₄₆N₂O₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccc(OC)cc3)C2(COC1CNC(=O)C1CCCC1)C)C
• InChI: InChI=1/C31H46N2O6/c1-30-15-14-26-31(2,19-38-28(39-26)18-33-29(36)21-6-4-5-7-21)25(30)13-12-24(34)23(30)16-27(35)32-17-20-8-10-22(37-3)11-9-20/h8-11,21,23-26,28,34H,4-7,12-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,24-,25+,26-,28-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=143.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.717 g/mol
• logS: -5.21456
• SlogP: 4.2093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413606
• Sterimol/B1: 2.3168
• Sterimol/B2: 4.4774
• Sterimol/B3: 5.66975
• Sterimol/B4: 6.10126
• Sterimol/L: 27.1463

Surface and Volume Properties

• Accessible surface: 875.963
• Positive charged surface: 659.672
• Negative charged surface: 216.291
• Volume: 535.75
• Hydrophobic surface: 714.322
• Hydrophilic surface: 161.641

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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