PUBCHEM-ZINC04530832

MMsINC code: MMs03129660

• Type: Neutral
• Formula: C₁₅H₂₁NO₆
• SMILES: O1C(C(O)CO)C(OC)C(NC(=O)c2ccccc2)C1OC
• InChI: InChI=1/C15H21NO6/c1-20-13-11(15(21-2)22-12(13)10(18)8-17)16-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3,(H,16,19)/t10-,11-,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=99.7365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.334 g/mol
• logS: -1.58342
• SlogP: -0.4755
• Reactive groups: 0

Topological Properties

• Globularity: 0.117545
• Sterimol/B1: 2.30033
• Sterimol/B2: 2.41782
• Sterimol/B3: 5.96888
• Sterimol/B4: 8.71773
• Sterimol/L: 16.5615

Surface and Volume Properties

• Accessible surface: 569.547
• Positive charged surface: 418.395
• Negative charged surface: 151.152
• Volume: 289.875
• Hydrophobic surface: 438.882
• Hydrophilic surface: 130.665

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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