CHEMBRIDGE-ZINC01203946

MMsINC code: MMs00687300

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=91.92 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: 0.148489
• Sterimol/B1: 2.34525
• Sterimol/B2: 7.07651
• Sterimol/B3: 7.24181
• Sterimol/B4: 8.97982
• Sterimol/L: 16.2325

Surface and Volume Properties

• Accessible surface: 727.849
• Positive charged surface: 466.881
• Negative charged surface: 260.969
• Volume: 434.375
• Hydrophobic surface: 621.435
• Hydrophilic surface: 106.414

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