ANALYTICONDISCOVERY-ZINC04236546

MMsINC code: MMs00032427

• Type: Neutral
• Formula: C₂₆H₃₈N₂O₇
• SMILES: O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCC)CC2)C
• InChI: InChI=1/C26H38N2O7/c1-4-27-24(32)35-22-9-10-25(2)17(18(30)6-8-21(25)26(22,3)14-29)12-23(31)28-13-16-5-7-19-20(11-16)34-15-33-19/h5,7,11,17-18,21-22,29-30H,4,6,8-10,12-15H2,1-3H3,(H,27,32)(H,28,31)/t17-,18-,21-,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=181.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.597 g/mol
• logS: -3.66662
• SlogP: 2.9885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688294
• Sterimol/B1: 3.56713
• Sterimol/B2: 3.64773
• Sterimol/B3: 4.81753
• Sterimol/B4: 5.76737
• Sterimol/L: 24.1319

Surface and Volume Properties

• Accessible surface: 782.333
• Positive charged surface: 575.208
• Negative charged surface: 207.125
• Volume: 461.125
• Hydrophobic surface: 514.572
• Hydrophilic surface: 267.761

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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