ANALYTICONDISCOVERY-ZINC03840245

MMsINC code: MMs00027101

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₅
• SMILES: O(C1C=C(CC(O)C1O)C(=O)NC1CCCNC1=O)c1cc(C)c(cc1)C
• InChI: InChI=1/C20H26N2O5/c1-11-5-6-14(8-12(11)2)27-17-10-13(9-16(23)18(17)24)19(25)22-15-4-3-7-21-20(15)26/h5-6,8,10,15-18,23-24H,3-4,7,9H2,1-2H3,(H,21,26)(H,22,25)/t15-,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=104.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.437 g/mol
• logS: -3.42171
• SlogP: 0.49754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708731
• Sterimol/B1: 2.52243
• Sterimol/B2: 2.6888
• Sterimol/B3: 4.97311
• Sterimol/B4: 8.428
• Sterimol/L: 17.9735

Surface and Volume Properties

• Accessible surface: 652.727
• Positive charged surface: 446.283
• Negative charged surface: 206.444
• Volume: 352.5
• Hydrophobic surface: 457.1
• Hydrophilic surface: 195.627

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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