PUBCHEM-ZINC00187204

MMsINC code: MMs02637652

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O1C2C(C=3C(CCCC=3)C1c1ccccc1OCC(O)=O)CCCC2
• InChI: InChI=1/C21H26O4/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23)/t15-,16+,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=117.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -4.05508
• SlogP: 4.6021
• Reactive groups: 0

Topological Properties

• Globularity: 0.233338
• Sterimol/B1: 2.50117
• Sterimol/B2: 4.08931
• Sterimol/B3: 4.98577
• Sterimol/B4: 9.13139
• Sterimol/L: 13.1151

Surface and Volume Properties

• Accessible surface: 555.257
• Positive charged surface: 393.788
• Negative charged surface: 161.469
• Volume: 333.125
• Hydrophobic surface: 451.318
• Hydrophilic surface: 103.939

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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