NCID-ZINC04416465

MMsINC code: MMs02386263

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1CC2=CC(=O)C3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)C)C
• InChI: InChI=1/C21H28O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h9,13-15,18-19,23H,4-8,10H2,1-3H3/t13-,14+,15-,18+,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=118.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -2.59357
• SlogP: 2.8733
• Reactive groups: 1

Topological Properties

• Globularity: 0.0923802
• Sterimol/B1: 2.42776
• Sterimol/B2: 3.33162
• Sterimol/B3: 3.59769
• Sterimol/B4: 6.81001
• Sterimol/L: 15.7291

Surface and Volume Properties

• Accessible surface: 532.752
• Positive charged surface: 347.578
• Negative charged surface: 185.174
• Volume: 334.375
• Hydrophobic surface: 376.498
• Hydrophilic surface: 156.254

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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