NCID-ZINC04805102

MMsINC code: MMs02408962

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: OC1(C(=O)CO)C2(C(CC1C)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
• InChI: InChI=1/C22H32O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h11,13,16-18,23,26H,4-10,12H2,1-3H3/t13-,16+,17+,18-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=158.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -4.79465
• SlogP: 3.0568
• Reactive groups: 1

Topological Properties

• Globularity: 0.185998
• Sterimol/B1: 2.41018
• Sterimol/B2: 3.84242
• Sterimol/B3: 4.75634
• Sterimol/B4: 6.82
• Sterimol/L: 14.5563

Surface and Volume Properties

• Accessible surface: 553.998
• Positive charged surface: 373.855
• Negative charged surface: 180.144
• Volume: 355.75
• Hydrophobic surface: 370.256
• Hydrophilic surface: 183.742

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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