ACROSORGANICS-ZINC04262079

MMsINC code: MMs00017202

• Type: Neutral
• Formula: C₂₂H₂₃ClN₂O₈
• SMILES: Clc1c2c(C(OC2(C)C2CC(=O)C3(O)C(C2)C(N(C)C)C(=O)C(C(=O)N)C3=O)=O)c(O)cc1
• InChI: InChI=1/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,14,16,26,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,14+,16-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=122.407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.885 g/mol
• logS: -3.84703
• SlogP: 0.2526
• Reactive groups: 0

Topological Properties

• Globularity: 0.140459
• Sterimol/B1: 2.14387
• Sterimol/B2: 4.29244
• Sterimol/B3: 6.7023
• Sterimol/B4: 7.35798
• Sterimol/L: 15.932

Surface and Volume Properties

• Accessible surface: 636.133
• Positive charged surface: 367.648
• Negative charged surface: 268.485
• Volume: 397.25
• Hydrophobic surface: 333.546
• Hydrophilic surface: 302.587

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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