PUBCHEM-ZINC06761301

MMsINC code: MMs03854608

• Type: Neutral
• Formula: C₂₁H₂₆O₃
• SMILES: OC1CC2C(C3CC=C(C(=O)C)C13C)C=CC1=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)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17+,18-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=105.449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.436 g/mol
• logS: -3.43688
• SlogP: 3.3904
• Reactive groups: 1

Topological Properties

• Globularity: 0.138755
• Sterimol/B1: 3.01337
• Sterimol/B2: 3.68717
• Sterimol/B3: 4.7209
• Sterimol/B4: 4.81414
• Sterimol/L: 16.1358

Surface and Volume Properties

• Accessible surface: 520.555
• Positive charged surface: 332.944
• Negative charged surface: 187.612
• Volume: 323.625
• Hydrophobic surface: 366.943
• Hydrophilic surface: 153.612

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1