PUBCHEM-ZINC06190722

MMsINC code: MMs03590957

• Type: Neutral
• Formula: C₂₀H₃₂N₂O₉
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C)(C)C
• InChI: InChI=1/C20H32N2O9/c1-8(2)10(15(23)21-9(3)17(25)26)22-16(24)13-11-12(29-19(4,5)28-11)14-18(27-13)31-20(6,7)30-14/h8-14,18H,1-7H3,(H,21,23)(H,22,24)(H,25,26)/t9-,10+,11-,12-,13-,14+,18-/m0/s1

Potential Energy
Epot(MMFF94)=119.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.481 g/mol
• logS: -3.45069
• SlogP: 0.113
• Reactive groups: 0

Topological Properties

• Globularity: 0.114101
• Sterimol/B1: 3.68993
• Sterimol/B2: 4.76011
• Sterimol/B3: 5.7181
• Sterimol/B4: 5.96163
• Sterimol/L: 19.0147

Surface and Volume Properties

• Accessible surface: 706.254
• Positive charged surface: 463.838
• Negative charged surface: 242.416
• Volume: 405
• Hydrophobic surface: 376.26
• Hydrophilic surface: 329.994

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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