NCID-ZINC04721177

MMsINC code: MMs02396941

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: O(C)C1CC2C3C(CCC2(C)C1(O)C(=O)CO)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C22H32O5/c1-20-8-6-14(24)10-13(20)4-5-15-16(20)7-9-21(2)17(15)11-19(27-3)22(21,26)18(25)12-23/h10,15-17,19,23,26H,4-9,11-12H2,1-3H3/t15-,16+,17+,19+,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=169.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.493 g/mol
• logS: -4.53375
• SlogP: 2.4357
• Reactive groups: 1

Topological Properties

• Globularity: 0.101631
• Sterimol/B1: 1.99244
• Sterimol/B2: 4.20674
• Sterimol/B3: 5.34786
• Sterimol/B4: 5.59227
• Sterimol/L: 15.5411

Surface and Volume Properties

• Accessible surface: 577.921
• Positive charged surface: 422.715
• Negative charged surface: 155.205
• Volume: 362.5
• Hydrophobic surface: 412.703
• Hydrophilic surface: 165.218

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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