AURORAFEINCHEMIE-ZINC03850254

MMsINC code: MMs00457296

• Type: Neutral
• Formula: C₂₄H₃₈O₂
• SMILES: OC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CCCC1)C=C3)C
• InChI: InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20+,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=127.755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.566 g/mol
• logS: -9.04265
• SlogP: 6.3123
• Reactive groups: 0

Topological Properties

• Globularity: 0.144785
• Sterimol/B1: 2.40552
• Sterimol/B2: 3.85188
• Sterimol/B3: 5.86454
• Sterimol/B4: 6.42623
• Sterimol/L: 16.227

Surface and Volume Properties

• Accessible surface: 581.955
• Positive charged surface: 415.751
• Negative charged surface: 166.204
• Volume: 381.25
• Hydrophobic surface: 420.94
• Hydrophilic surface: 161.015

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