NCID-ZINC05843047

MMsINC code: MMs02506076

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₄
• SMILES: O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C2=O)ccc1OC
• InChI: InChI=1/C30H34N2O4/c1-30(2,3)16-10-12-18-20(14-16)25-26(27-24(18)19-8-6-7-9-21(19)31-27)29(34)32(28(25)33)17-11-13-22(35-4)23(15-17)36-5/h6-9,11,13,15-16,18,20,25-26,31H,10,12,14H2,1-5H3/t16-,18+,20+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=335.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.612 g/mol
• logS: -8.42648
• SlogP: 6.0179
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545134
• Sterimol/B1: 2.19463
• Sterimol/B2: 3.56751
• Sterimol/B3: 4.18358
• Sterimol/B4: 11.9655
• Sterimol/L: 18.1331

Surface and Volume Properties

• Accessible surface: 728.472
• Positive charged surface: 505.895
• Negative charged surface: 217.043
• Volume: 463.75
• Hydrophobic surface: 609.13
• Hydrophilic surface: 119.342

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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