PUBCHEM-ZINC05438235

MMsINC code: MMs03269330

• Type: Neutral
• Formula: C₂₀H₂₆O₄
• SMILES: O(C(=O)C)C12C3C(C4CCC(O)C4(CC3)C)CCC1=CC(=O)C=C2
• InChI: InChI=1/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h7,10-11,15-18,23H,3-6,8-9H2,1-2H3/t15-,16+,17+,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=99.3199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.424 g/mol
• logS: -3.46278
• SlogP: 2.9508
• Reactive groups: 1

Topological Properties

• Globularity: 0.219636
• Sterimol/B1: 2.13164
• Sterimol/B2: 2.9734
• Sterimol/B3: 5.42594
• Sterimol/B4: 7.48851
• Sterimol/L: 13.2579

Surface and Volume Properties

• Accessible surface: 527.657
• Positive charged surface: 363.404
• Negative charged surface: 164.253
• Volume: 319.625
• Hydrophobic surface: 405.571
• Hydrophilic surface: 122.086

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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