CHEMBLOCK-ZINC04593540

MMsINC code: MMs00560052

• Type: Neutral
• Formula: C₂₃H₃₃NO₆
• SMILES: O(C(=O)CCC(=O)NC(CC(OCC)=O)c1ccc(OC)cc1)C1CCC(CC1)C
• InChI: InChI=1/C23H33NO6/c1-4-29-23(27)15-20(17-7-11-18(28-3)12-8-17)24-21(25)13-14-22(26)30-19-9-5-16(2)6-10-19/h7-8,11-12,16,19-20H,4-6,9-10,13-15H2,1-3H3,(H,24,25)/t16-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=51.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.518 g/mol
• logS: -4.35706
• SlogP: 3.8033
• Reactive groups: 1

Topological Properties

• Globularity: 0.0458924
• Sterimol/B1: 2.19072
• Sterimol/B2: 3.02072
• Sterimol/B3: 4.77784
• Sterimol/B4: 11.482
• Sterimol/L: 19.9786

Surface and Volume Properties

• Accessible surface: 778.56
• Positive charged surface: 576.57
• Negative charged surface: 201.989
• Volume: 417
• Hydrophobic surface: 637.348
• Hydrophilic surface: 141.212

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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