NCID-ZINC05850892

MMsINC code: MMs02507854

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₃
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(cc(cc5)C)c4C4C3CC(CC4)C(C)(C)C)C2=O)cc1
• InChI: InChI=1/C30H34N2O3/c1-16-6-13-23-22(14-16)24-20-12-7-17(30(2,3)4)15-21(20)25-26(27(24)31-23)29(34)32(28(25)33)18-8-10-19(35-5)11-9-18/h6,8-11,13-14,17,20-21,25-26,31H,7,12,15H2,1-5H3/t17-,20-,21-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=146.837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.613 g/mol
• logS: -8.85002
• SlogP: 6.31772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429869
• Sterimol/B1: 2.62798
• Sterimol/B2: 3.84606
• Sterimol/B3: 4.28298
• Sterimol/B4: 11.0615
• Sterimol/L: 19.8686

Surface and Volume Properties

• Accessible surface: 744.891
• Positive charged surface: 485.909
• Negative charged surface: 253.909
• Volume: 466.125
• Hydrophobic surface: 613.393
• Hydrophilic surface: 131.498

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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