CHEMBRIDGE-ZINC01203941

MMsINC code: MMs00687298

• Type: Neutral
• Formula: C₂₈H₂₉NO₄
• SMILES: O(C(=O)C1C(C2C(=NC1=C)CC(CC2=O)c1ccccc1)c1ccc(O)cc1)C1CCCC1
• InChI: InChI=1/C28H29NO4/c1-17-25(28(32)33-22-9-5-6-10-22)26(19-11-13-21(30)14-12-19)27-23(29-17)15-20(16-24(27)31)18-7-3-2-4-8-18/h2-4,7-8,11-14,20,22,25-27,30H,1,5-6,9-10,15-16H2/t20-,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=114.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.543 g/mol
• logS: -4.89427
• SlogP: 5.309
• Reactive groups: 1

Topological Properties

• Globularity: 0.191934
• Sterimol/B1: 2.097
• Sterimol/B2: 4.60381
• Sterimol/B3: 6.38065
• Sterimol/B4: 8.85273
• Sterimol/L: 17.7904

Surface and Volume Properties

• Accessible surface: 699.795
• Positive charged surface: 441.222
• Negative charged surface: 258.573
• Volume: 432.375
• Hydrophobic surface: 566.297
• Hydrophilic surface: 133.498

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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