NCID-ZINC04896677

MMsINC code: MMs02413730

• Type: Neutral
• Formula: C₃₀H₃₆N₂O₃
• SMILES: OC1(C(=O)C)C2(CC(O)C3C(C2CC1C)C=C(C1=Cc2n(ncc2CC13C)-c1ccccc1)C)C
• InChI: InChI=1/C30H36N2O3/c1-17-11-22-24-12-18(2)30(35,19(3)33)29(24,5)15-26(34)27(22)28(4)14-20-16-31-32(25(20)13-23(17)28)21-9-7-6-8-10-21/h6-11,13,16,18,22,24,26-27,34-35H,12,14-15H2,1-5H3/t18-,22+,24+,26+,27-,28+,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=240.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.629 g/mol
• logS: -4.84694
• SlogP: 4.75737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635594
• Sterimol/B1: 2.50285
• Sterimol/B2: 2.52477
• Sterimol/B3: 5.1583
• Sterimol/B4: 8.30586
• Sterimol/L: 19.7813

Surface and Volume Properties

• Accessible surface: 696.018
• Positive charged surface: 448.693
• Negative charged surface: 247.324
• Volume: 464.375
• Hydrophobic surface: 566.271
• Hydrophilic surface: 129.747

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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