PUBCHEM-ZINC05553435

MMsINC code: MMs03305311

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)C(CCCC)C
• InChI: InChI=1/C21H34O5/c1-3-4-9-15(2)18(22)13-12-17-16(19(23)14-20(17)24)10-7-5-6-8-11-21(25)26/h5,7,12-13,15-18,20,22,24H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5+,13-12+/t15-,16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=43.1476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.1323
• SlogP: 3.4971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0417838
• Sterimol/B1: 3.17456
• Sterimol/B2: 3.51705
• Sterimol/B3: 4.02804
• Sterimol/B4: 8.65019
• Sterimol/L: 20.5414

Surface and Volume Properties

• Accessible surface: 719.16
• Positive charged surface: 510.344
• Negative charged surface: 208.817
• Volume: 384.375
• Hydrophobic surface: 447.614
• Hydrophilic surface: 271.546

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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