PUBCHEM-ZINC05544442

MMsINC code: MMs03303107

• Type: Neutral
• Formula: C₃₈H₄₉NO
• SMILES: O(C1CC=2C(C3C(C4C(CC3)C(CC4)C(CCCC(C)C)C)CC=2)CC1)c1c2c(nc3c1cccc3)cccc2
• InChI: InChI=1/C38H49NO/c1-24(2)9-8-10-25(3)28-19-20-33-30(28)21-22-31-29-18-16-27(23-26(29)15-17-32(31)33)40-38-34-11-4-6-13-36(34)39-37-14-7-5-12-35(37)38/h4-7,11-15,24-25,27-33H,8-10,16-23H2,1-3H3/t25-,27+,28-,29+,30-,31+,32+,33+/m1/s1

Potential Energy
Epot(MMFF94)=176.588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.816 g/mol
• logS: -13.789
• SlogP: 10.3966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594032
• Sterimol/B1: 3.09412
• Sterimol/B2: 4.8783
• Sterimol/B3: 5.28929
• Sterimol/B4: 8.30016
• Sterimol/L: 23.0666

Surface and Volume Properties

• Accessible surface: 870.363
• Positive charged surface: 599.092
• Negative charged surface: 263.001
• Volume: 571
• Hydrophobic surface: 775.979
• Hydrophilic surface: 94.384

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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