PUBCHEM-ZINC05167272

MMsINC code: MMs03219511

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CC(O)C2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
• InChI: InChI=1/C21H30O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(18,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=145.851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.08502
• SlogP: 2.8092
• Reactive groups: 1

Topological Properties

• Globularity: 0.14607
• Sterimol/B1: 2.22062
• Sterimol/B2: 3.74788
• Sterimol/B3: 3.88711
• Sterimol/B4: 6.41714
• Sterimol/L: 15.0574

Surface and Volume Properties

• Accessible surface: 527.393
• Positive charged surface: 348.995
• Negative charged surface: 178.398
• Volume: 337.875
• Hydrophobic surface: 367.752
• Hydrophilic surface: 159.641

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