NCID-ZINC04974247

MMsINC code: MMs02422227

• Type: Neutral
• Formula: C₂₁H₃₂O₃
• SMILES: OC(=O)C1(C2CC=C3C(CC(CO)C(=C3)C(C)C)C2(CCC1)C)C
• InChI: InChI=1/C21H32O3/c1-13(2)16-10-14-6-7-18-20(3,17(14)11-15(16)12-22)8-5-9-21(18,4)19(23)24/h6,10,13,15,17-18,22H,5,7-9,11-12H2,1-4H3,(H,23,24)/t15-,17-,18-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=111.809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.484 g/mol
• logS: -4.60777
• SlogP: 4.4246
• Reactive groups: 0

Topological Properties

• Globularity: 0.136221
• Sterimol/B1: 3.2414
• Sterimol/B2: 4.54721
• Sterimol/B3: 4.64784
• Sterimol/B4: 5.20331
• Sterimol/L: 14.6125

Surface and Volume Properties

• Accessible surface: 550.872
• Positive charged surface: 407.211
• Negative charged surface: 143.661
• Volume: 339.5
• Hydrophobic surface: 365.82
• Hydrophilic surface: 185.052

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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