NCID-ZINC06040532

MMsINC code: MMs02518841

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: O1COCC2=CCCCC12CCC1C2(O)CCC(C=O)C2(CCC1=O)C
• InChI: InChI=1/C21H30O5/c1-19-9-7-18(23)17(21(19,24)11-5-15(19)12-22)6-10-20-8-3-2-4-16(20)13-25-14-26-20/h4,12,15,17,24H,2-3,5-11,13-14H2,1H3/t15-,17-,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=85.1705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.13419
• SlogP: 2.9454
• Reactive groups: 1

Topological Properties

• Globularity: 0.143836
• Sterimol/B1: 2.24012
• Sterimol/B2: 4.11155
• Sterimol/B3: 5.30379
• Sterimol/B4: 5.89946
• Sterimol/L: 15.2687

Surface and Volume Properties

• Accessible surface: 564.873
• Positive charged surface: 402.272
• Negative charged surface: 162.602
• Volume: 349.5
• Hydrophobic surface: 391.904
• Hydrophilic surface: 172.969

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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