PUBCHEM-ZINC06500077

MMsINC code: MMs03769535

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CCC(O)=O
• InChI: InChI=1/C21H30O4/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20,25)11-8-19(23)24/h12,15-18,25H,2-11H2,1H3,(H,23,24)/t15-,16+,17+,18+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=107.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.02838
• SlogP: 3.7241
• Reactive groups: 1

Topological Properties

• Globularity: 0.105421
• Sterimol/B1: 2.71523
• Sterimol/B2: 3.85714
• Sterimol/B3: 4.91774
• Sterimol/B4: 4.9333
• Sterimol/L: 16.8512

Surface and Volume Properties

• Accessible surface: 557.01
• Positive charged surface: 384.609
• Negative charged surface: 172.401
• Volume: 341
• Hydrophobic surface: 369.382
• Hydrophilic surface: 187.628

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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