CHEMBRIDGE-ZINC01203937

MMsINC code: MMs00687295

• Type: Neutral
• Formula: C₂₈H₂₉NO₄
• SMILES: O(C(=O)C1C(C2=C(N=C1C)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/h2-4,7-8,11-14,20,22,25-26,30H,5-6,9-10,15-16H2,1H3/t20-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=92.4443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.543 g/mol
• logS: -5.16433
• SlogP: 5.4531
• Reactive groups: 1

Topological Properties

• Globularity: 0.132295
• Sterimol/B1: 2.32898
• Sterimol/B2: 6.93122
• Sterimol/B3: 7.1887
• Sterimol/B4: 8.64531
• Sterimol/L: 17.1432

Surface and Volume Properties

• Accessible surface: 734.662
• Positive charged surface: 473.722
• Negative charged surface: 260.94
• Volume: 431.875
• Hydrophobic surface: 628.425
• Hydrophilic surface: 106.237

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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