NCID-ZINC05369621

MMsINC code: MMs02455641

• Type: Neutral
• Formula: C₂₇H₄₄O₂
• SMILES: OC(=O)C1CC=2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC=2)CC1
• InChI: InChI=1/C27H44O2/c1-17(2)6-5-7-18(3)24-12-13-25-23-11-8-19-16-20(26(28)29)9-10-21(19)22(23)14-15-27(24,25)4/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29)/t18-,20+,21+,22+,23+,24+,25+,27-/m1/s1

Potential Energy
Epot(MMFF94)=160.399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.647 g/mol
• logS: -10.09
• SlogP: 7.3385
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688666
• Sterimol/B1: 2.84393
• Sterimol/B2: 3.84374
• Sterimol/B3: 4.27739
• Sterimol/B4: 7.17319
• Sterimol/L: 19.3683

Surface and Volume Properties

• Accessible surface: 680.286
• Positive charged surface: 505.049
• Negative charged surface: 175.237
• Volume: 432
• Hydrophobic surface: 514.414
• Hydrophilic surface: 165.872

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1