AURORAFEINCHEMIE-ZINC03979072

MMsINC code: MMs00459712

• Type: Neutral
• Formula: C₂₀H₃₄O₂
• SMILES: OC1C2C(CCCC2(C)C)(C)C(CCC(O)(C=C)C)C(C1)=C
• InChI: InChI=1/C20H34O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=135.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.49 g/mol
• logS: -4.92699
• SlogP: 4.4732
• Reactive groups: 0

Topological Properties

• Globularity: 0.124198
• Sterimol/B1: 2.51944
• Sterimol/B2: 4.87433
• Sterimol/B3: 4.9201
• Sterimol/B4: 5.32288
• Sterimol/L: 15.2755

Surface and Volume Properties

• Accessible surface: 544.056
• Positive charged surface: 372.605
• Negative charged surface: 171.451
• Volume: 334.25
• Hydrophobic surface: 353.839
• Hydrophilic surface: 190.217

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1