IBS-ZINC02125456

MMsINC code: MMs01791299

• Type: Neutral
• Formula: C₂₃H₃₆O₂
• SMILES: OC1CC2=CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H36O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h6,14,17-20,25H,7-13H2,1-5H3/t14-,17-,18-,19+,20-,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=151.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.539 g/mol
• logS: -5.88525
• SlogP: 5.1514
• Reactive groups: 0

Topological Properties

• Globularity: 0.191968
• Sterimol/B1: 2.34911
• Sterimol/B2: 3.7724
• Sterimol/B3: 4.74909
• Sterimol/B4: 6.75578
• Sterimol/L: 14.8133

Surface and Volume Properties

• Accessible surface: 542.898
• Positive charged surface: 380.89
• Negative charged surface: 162.009
• Volume: 359.125
• Hydrophobic surface: 401.828
• Hydrophilic surface: 141.07

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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