NCID-ZINC05023914

MMsINC code: MMs02429444

• Type: Ionized
• Formula: C₂₀H₃₁O₅-
• SMILES: OC1CC(=O)C(C\C=C/CCCC(=O)[O-])C1\C=C/C(O)CCCCC
• InChI: InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12-/t15-,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=27.2169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.463 g/mol
• logS: -3.19098
• SlogP: 1.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.13918
• Sterimol/B1: 3.46588
• Sterimol/B2: 4.18734
• Sterimol/B3: 5.50225
• Sterimol/B4: 9.67133
• Sterimol/L: 17.0258

Surface and Volume Properties

• Accessible surface: 689.392
• Positive charged surface: 468.029
• Negative charged surface: 221.363
• Volume: 365.875
• Hydrophobic surface: 425.876
• Hydrophilic surface: 263.516

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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