CHEMSTAR-ZINC04174512

MMsINC code: MMs01109894

• Type: Neutral
• Formula: C₃₃H₃₉NO₄
• SMILES: O(C(=O)C(N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C(C)C)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C33H39NO4/c1-17(2)20-15-14-19(5)16-25(20)38-33(37)30(18(3)4)34-31(35)28-26-21-10-6-7-11-22(21)27(29(28)32(34)36)24-13-9-8-12-23(24)26/h6-13,17-20,25-30H,14-16H2,1-5H3/t19-,20-,25+,26-,27+,28-,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=128.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.678 g/mol
• logS: -7.71638
• SlogP: 5.9072
• Reactive groups: 0

Topological Properties

• Globularity: 0.106137
• Sterimol/B1: 2.35693
• Sterimol/B2: 3.61198
• Sterimol/B3: 5.18313
• Sterimol/B4: 10.0183
• Sterimol/L: 18.3937

Surface and Volume Properties

• Accessible surface: 731.692
• Positive charged surface: 475.565
• Negative charged surface: 256.127
• Volume: 509.875
• Hydrophobic surface: 599.049
• Hydrophilic surface: 132.643

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0