ANALYTICONDISCOVERY-ZINC04236574

MMsINC code: MMs00032453

• Type: Neutral
• Formula: C₂₇H₃₈N₂O₇
• SMILES: O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCC=C)CC2)C
• InChI: InChI=1/C27H38N2O7/c1-4-11-28-25(33)36-23-9-10-26(2)18(19(31)6-8-22(26)27(23,3)15-30)13-24(32)29-14-17-5-7-20-21(12-17)35-16-34-20/h4-5,7,12,18-19,22-23,30-31H,1,6,8-11,13-16H2,2-3H3,(H,28,33)(H,29,32)/t18-,19-,22+,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=186.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.608 g/mol
• logS: -3.83564
• SlogP: 3.1546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506259
• Sterimol/B1: 2.97391
• Sterimol/B2: 5.07745
• Sterimol/B3: 5.30923
• Sterimol/B4: 6.27273
• Sterimol/L: 24.7605

Surface and Volume Properties

• Accessible surface: 804.209
• Positive charged surface: 573.387
• Negative charged surface: 230.822
• Volume: 473.25
• Hydrophobic surface: 502.421
• Hydrophilic surface: 301.788

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: 1
• Oprea's lead like rule: 0