FDA-ZINC03831060

MMsINC code: MMs01726964

• Type: Neutral
• Formula: C₂₀H₂₈O₂
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C
• InChI: InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16-,17-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=140.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.442 g/mol
• logS: -5.21341
• SlogP: 4.0453
• Reactive groups: 1

Topological Properties

• Globularity: 0.397087
• Sterimol/B1: 2.8241
• Sterimol/B2: 3.56682
• Sterimol/B3: 4.93555
• Sterimol/B4: 6.65669
• Sterimol/L: 11.1701

Surface and Volume Properties

• Accessible surface: 482.996
• Positive charged surface: 335.19
• Negative charged surface: 147.806
• Volume: 308.5
• Hydrophobic surface: 351.738
• Hydrophilic surface: 131.258

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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