AURORAFEINCHEMIE-ZINC04024378

MMsINC code: MMs00461063

• Type: Neutral
• Formula: C₂₀H₂₆O
• SMILES: O=C1CCC2C3C(CCC12C)C1(C(=CC(C=C1)=C)CC3)C
• InChI: InChI=1/C20H26O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,10,12,15-17H,1,4-7,9,11H2,2-3H3/t15-,16+,17+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=117.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.427 g/mol
• logS: -5.26831
• SlogP: 4.8505
• Reactive groups: 0

Topological Properties

• Globularity: 0.142799
• Sterimol/B1: 2.06962
• Sterimol/B2: 4.0576
• Sterimol/B3: 4.39489
• Sterimol/B4: 4.91064
• Sterimol/L: 14.4204

Surface and Volume Properties

• Accessible surface: 491.606
• Positive charged surface: 323.119
• Negative charged surface: 165.504
• Volume: 298.125
• Hydrophobic surface: 380.616
• Hydrophilic surface: 110.99

Pharmacophoric Properties

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