NCID-ZINC00968157

MMsINC code: MMs02218137

• Type: Neutral
• Formula: C₂₁H₂₈O₂
• SMILES: O=C1CCC2(C3C(C4CC=C(C(=O)C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=134.841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.453 g/mol
• logS: -5.93306
• SlogP: 4.6436
• Reactive groups: 1

Topological Properties

• Globularity: 0.142707
• Sterimol/B1: 2.2769
• Sterimol/B2: 3.13361
• Sterimol/B3: 4.24797
• Sterimol/B4: 6.61476
• Sterimol/L: 15.1367

Surface and Volume Properties

• Accessible surface: 506.894
• Positive charged surface: 320.651
• Negative charged surface: 186.243
• Volume: 317.5
• Hydrophobic surface: 373.971
• Hydrophilic surface: 132.923

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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