NCID-ZINC04758237

MMsINC code: MMs02400549

• Type: Neutral
• Formula: C₂₁H₃₂O₂
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C)CC
• InChI: InChI=1/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h7,10,14,16-18,23H,4-6,8-9,11-13H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=157.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.485 g/mol
• logS: -5.17787
• SlogP: 4.5153
• Reactive groups: 1

Topological Properties

• Globularity: 0.155172
• Sterimol/B1: 2.47692
• Sterimol/B2: 3.74285
• Sterimol/B3: 4.88968
• Sterimol/B4: 5.36588
• Sterimol/L: 14.8759

Surface and Volume Properties

• Accessible surface: 514.533
• Positive charged surface: 357.246
• Negative charged surface: 157.287
• Volume: 325.75
• Hydrophobic surface: 384.95
• Hydrophilic surface: 129.583

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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