AURORAFEINCHEMIE-ZINC04074029

MMsINC code: MMs00466790

• Type: Neutral
• Formula: C₃₀H₅₀O
• SMILES: OC1CCC2(C(CC=C3C4CCC(C(CC/C(=C/C)/C(C)C)C)C4(CCC23)C)C1C)C
• InChI: InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27-,28+,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=189.229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.729 g/mol
• logS: -10.5335
• SlogP: 8.1909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565784
• Sterimol/B1: 2.24027
• Sterimol/B2: 3.55233
• Sterimol/B3: 5.21588
• Sterimol/B4: 5.33513
• Sterimol/L: 20.6042

Surface and Volume Properties

• Accessible surface: 718.907
• Positive charged surface: 527.298
• Negative charged surface: 191.609
• Volume: 478.25
• Hydrophobic surface: 556.761
• Hydrophilic surface: 162.146

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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