PUBCHEM-ZINC06020602

MMsINC code: MMs03495699

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: O1CC2(OC(CC2)C1(CCCC(C(O)CC=C(C)C)C)C)CC(O)=O
• InChI: InChI=1/C20H34O5/c1-14(2)7-8-16(21)15(3)6-5-10-19(4)17-9-11-20(25-17,13-24-19)12-18(22)23/h7,15-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t15-,16+,17-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=109.339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -2.94072
• SlogP: 3.6914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377511
• Sterimol/B1: 3.07268
• Sterimol/B2: 3.08179
• Sterimol/B3: 4.0085
• Sterimol/B4: 8.05886
• Sterimol/L: 18.4956

Surface and Volume Properties

• Accessible surface: 634.445
• Positive charged surface: 452.686
• Negative charged surface: 181.759
• Volume: 365.875
• Hydrophobic surface: 452.143
• Hydrophilic surface: 182.302

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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