PUBCHEM-ZINC06067993

MMsINC code: MMs03520956

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O(C)C1CC2(C(C3C1c1cc(O)c(O)cc1CC3)CCC2(O)C#C)C
• InChI: InChI=1/C21H26O4/c1-4-21(24)8-7-15-13-6-5-12-9-16(22)17(23)10-14(12)19(13)18(25-3)11-20(15,21)2/h1,9-10,13,15,18-19,22-24H,5-8,11H2,2-3H3/t13-,15-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=144.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -3.77561
• SlogP: 2.94308
• Reactive groups: 0

Topological Properties

• Globularity: 0.118465
• Sterimol/B1: 2.11573
• Sterimol/B2: 4.52258
• Sterimol/B3: 4.87809
• Sterimol/B4: 5.43889
• Sterimol/L: 15.1158

Surface and Volume Properties

• Accessible surface: 549.175
• Positive charged surface: 383.221
• Negative charged surface: 165.953
• Volume: 335
• Hydrophobic surface: 405.511
• Hydrophilic surface: 143.664

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