PUBCHEM-ZINC04095872

MMsINC code: MMs03089591

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,17-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=132.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.83414
• SlogP: 2.6667
• Reactive groups: 1

Topological Properties

• Globularity: 0.300129
• Sterimol/B1: 3.75399
• Sterimol/B2: 3.79149
• Sterimol/B3: 5.58524
• Sterimol/B4: 6.02615
• Sterimol/L: 14.0599

Surface and Volume Properties

• Accessible surface: 531.678
• Positive charged surface: 369.406
• Negative charged surface: 162.273
• Volume: 336.25
• Hydrophobic surface: 363.378
• Hydrophilic surface: 168.3

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