PUBCHEM-ZINC05292232

MMsINC code: MMs03234102

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)C
• InChI: InChI=1/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=145.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.14467
• SlogP: 2.8092
• Reactive groups: 1

Topological Properties

• Globularity: 0.171823
• Sterimol/B1: 2.67101
• Sterimol/B2: 2.93237
• Sterimol/B3: 5.01041
• Sterimol/B4: 6.71002
• Sterimol/L: 14.5881

Surface and Volume Properties

• Accessible surface: 521.85
• Positive charged surface: 346.318
• Negative charged surface: 175.532
• Volume: 337.375
• Hydrophobic surface: 373.323
• Hydrophilic surface: 148.527

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