NCID-ZINC05941027

MMsINC code: MMs02512342

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₃
• SMILES: O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(cc(cc5)C)c4C4C3CC(CC4)C(C)(C)C)C2=O)ccc1
• InChI: InChI=1/C30H34N2O3/c1-16-9-12-23-22(13-16)24-20-11-10-17(30(2,3)4)14-21(20)25-26(27(24)31-23)29(34)32(28(25)33)18-7-6-8-19(15-18)35-5/h6-9,12-13,15,17,20-21,25-26,31H,10-11,14H2,1-5H3/t17-,20-,21-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=141.607 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: 0.101124
• Sterimol/B1: 2.79422
• Sterimol/B2: 3.79996
• Sterimol/B3: 5.58526
• Sterimol/B4: 10.8487
• Sterimol/L: 17.7549

Surface and Volume Properties

• Accessible surface: 733.838
• Positive charged surface: 482.214
• Negative charged surface: 247.458
• Volume: 462.625
• Hydrophobic surface: 606.493
• Hydrophilic surface: 127.345

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