PUBCHEM-ZINC06491674

MMsINC code: MMs03765290

• Type: Neutral
• Formula: C₃₀H₄₈O
• SMILES: OC1CCC23C(CCC4C2(CCC2(C)C4(CC=C2C(CCC=C(C)C)C)C)C3)C1(C)C
• InChI: InChI=1/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=192.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.713 g/mol
• logS: -10.118
• SlogP: 8.089
• Reactive groups: 0

Topological Properties

• Globularity: 0.109789
• Sterimol/B1: 2.13425
• Sterimol/B2: 3.39516
• Sterimol/B3: 6.11571
• Sterimol/B4: 7.52201
• Sterimol/L: 18.4688

Surface and Volume Properties

• Accessible surface: 697.95
• Positive charged surface: 503.525
• Negative charged surface: 194.424
• Volume: 469.375
• Hydrophobic surface: 553.612
• Hydrophilic surface: 144.338

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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: 0