NCID-ZINC01655998

MMsINC code: MMs02294518

• Type: Neutral
• Formula: C₂₁H₂₆O₃
• SMILES: O=C1C2C(C3CC=C(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h6,10,15,17,19H,4-5,7-9,11H2,1-3H3/t15-,17-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=117.637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.436 g/mol
• logS: -3.85569
• SlogP: 3.8226
• Reactive groups: 1

Topological Properties

• Globularity: 0.117811
• Sterimol/B1: 2.22986
• Sterimol/B2: 2.99946
• Sterimol/B3: 3.89448
• Sterimol/B4: 6.67057
• Sterimol/L: 15.1266

Surface and Volume Properties

• Accessible surface: 513.137
• Positive charged surface: 310.871
• Negative charged surface: 202.266
• Volume: 322.375
• Hydrophobic surface: 360.24
• Hydrophilic surface: 152.897

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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