PUBCHEM-ZINC05125386

MMsINC code: MMs03205552

• Type: Neutral
• Formula: C₁₇H₂₄ClNO₇
• SMILES: Clc1cc(C)c(OCCOC2OC(CO)C(O)C(O)C2NC(=O)C)cc1
• InChI: InChI=1/C17H24ClNO7/c1-9-7-11(18)3-4-12(9)24-5-6-25-17-14(19-10(2)21)16(23)15(22)13(8-20)26-17/h3-4,7,13-17,20,22-23H,5-6,8H2,1-2H3,(H,19,21)/t13-,14+,15+,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=107.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.832 g/mol
• logS: -2.21718
• SlogP: -0.01248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826298
• Sterimol/B1: 2.79519
• Sterimol/B2: 3.3507
• Sterimol/B3: 5.02794
• Sterimol/B4: 8.67784
• Sterimol/L: 17.8649

Surface and Volume Properties

• Accessible surface: 643.308
• Positive charged surface: 423.633
• Negative charged surface: 219.674
• Volume: 345.25
• Hydrophobic surface: 485.608
• Hydrophilic surface: 157.7

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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