PUBCHEM-ZINC04097141

MMsINC code: MMs03090300

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₆
• SMILES: Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)CN
• InChI: InChI=1/C20H27N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,23-27,29H,1-2,5,10-11,21H2,(H,22,28)/t12-,20-/m1/s1

Potential Energy
Epot(MMFF94)=95.4676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.451 g/mol
• logS: -1.59291
• SlogP: 1.1126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0406405
• Sterimol/B1: 2.27758
• Sterimol/B2: 3.44736
• Sterimol/B3: 5.22132
• Sterimol/B4: 8.53624
• Sterimol/L: 18.5284

Surface and Volume Properties

• Accessible surface: 710.315
• Positive charged surface: 498.617
• Negative charged surface: 211.697
• Volume: 377
• Hydrophobic surface: 406.125
• Hydrophilic surface: 304.19

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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