ASINEX-ZINC02480432

MMsINC code: MMs00272763

• Type: Neutral
• Formula: C₂₃H₂₃NO₆
• SMILES: O(CC)c1ccc(cc1)C1N(CCC(O)=O)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C23H23NO6/c1-3-30-17-10-8-15(9-11-17)20-19(21(27)16-6-4-14(2)5-7-16)22(28)23(29)24(20)13-12-18(25)26/h4-11,20,28H,3,12-13H2,1-2H3,(H,25,26)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=79.5931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.438 g/mol
• logS: -4.59187
• SlogP: 3.54222
• Reactive groups: 1

Topological Properties

• Globularity: 0.140504
• Sterimol/B1: 2.42482
• Sterimol/B2: 4.13811
• Sterimol/B3: 5.06537
• Sterimol/B4: 9.86801
• Sterimol/L: 16.7719

Surface and Volume Properties

• Accessible surface: 678.047
• Positive charged surface: 412.757
• Negative charged surface: 265.29
• Volume: 385.25
• Hydrophobic surface: 441.516
• Hydrophilic surface: 236.531

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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