NCID-ZINC05941025

MMsINC code: MMs02512341

• 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)=146.257 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: 0.0412384
• Sterimol/B1: 2.78394
• Sterimol/B2: 3.20881
• Sterimol/B3: 4.16259
• Sterimol/B4: 12.1762
• Sterimol/L: 18.222

Surface and Volume Properties

• Accessible surface: 745.949
• Positive charged surface: 487.547
• Negative charged surface: 253.329
• Volume: 464.75
• Hydrophobic surface: 615.023
• Hydrophilic surface: 130.926

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