ANALYTICONDISCOVERY-ZINC04236944

MMsINC code: MMs00032781

• Type: Neutral
• Formula: C₃₀H₄₄N₂O₅
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3)C2(COC1CNC(=O)C1CCCC1)C)C
• InChI: InChI=1/C30H44N2O5/c1-29-15-14-25-30(2,19-36-27(37-25)18-32-28(35)21-10-6-7-11-21)24(29)13-12-23(33)22(29)16-26(34)31-17-20-8-4-3-5-9-20/h3-5,8-9,21-25,27,33H,6-7,10-19H2,1-2H3,(H,31,34)(H,32,35)/t22-,23-,24+,25-,27-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=130.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.691 g/mol
• logS: -5.16418
• SlogP: 4.2007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0471206
• Sterimol/B1: 2.45507
• Sterimol/B2: 5.07951
• Sterimol/B3: 5.46611
• Sterimol/B4: 6.26429
• Sterimol/L: 25.2041

Surface and Volume Properties

• Accessible surface: 833.546
• Positive charged surface: 602.66
• Negative charged surface: 230.886
• Volume: 510.75
• Hydrophobic surface: 682.376
• Hydrophilic surface: 151.17

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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