ANALYTICONDISCOVERY-ZINC04236638

MMsINC code: MMs00032515

• Type: Neutral
• Formula: C₂₈H₃₈N₂O₇
• SMILES: o1cccc1CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1cc(OC)ccc1)CC2)C
• InChI: InChI=1/C28H38N2O7/c1-27-12-11-24(37-26(34)30-18-6-4-7-19(14-18)35-3)28(2,17-31)23(27)10-9-22(32)21(27)15-25(33)29-16-20-8-5-13-36-20/h4-8,13-14,21-24,31-32H,9-12,15-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,22-,23+,24-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=214.634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.619 g/mol
• logS: -5.01012
• SlogP: 4.364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689456
• Sterimol/B1: 2.96655
• Sterimol/B2: 3.95015
• Sterimol/B3: 5.85139
• Sterimol/B4: 8.55294
• Sterimol/L: 22.4283

Surface and Volume Properties

• Accessible surface: 817.308
• Positive charged surface: 560.882
• Negative charged surface: 256.426
• Volume: 485.75
• Hydrophobic surface: 611.404
• Hydrophilic surface: 205.904

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0