PUBCHEM-ZINC06190729

MMsINC code: MMs03590965

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=119.443 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: 0.127236
• Sterimol/B1: 3.82589
• Sterimol/B2: 4.53559
• Sterimol/B3: 5.97043
• Sterimol/B4: 6.21113
• Sterimol/L: 19.6837

Surface and Volume Properties

• Accessible surface: 708.285
• Positive charged surface: 464.77
• Negative charged surface: 243.515
• Volume: 407.25
• Hydrophobic surface: 382.18
• Hydrophilic surface: 326.105

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