NCID-ZINC05783906

MMsINC code: MMs02497557

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: OC1CCC2C3C(CCC12C)C(C(O)=O)C(CC3)C(=O)COCCCC
• InChI: InChI=1/C21H34O5/c1-3-4-11-26-12-17(22)15-6-5-13-14(19(15)20(24)25)9-10-21(2)16(13)7-8-18(21)23/h13-16,18-19,23H,3-12H2,1-2H3,(H,24,25)/t13-,14+,15+,16+,18+,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=101.958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.51957
• SlogP: 3.2864
• Reactive groups: 1

Topological Properties

• Globularity: 0.0382644
• Sterimol/B1: 2.94933
• Sterimol/B2: 3.74052
• Sterimol/B3: 4.23566
• Sterimol/B4: 5.06543
• Sterimol/L: 20.8253

Surface and Volume Properties

• Accessible surface: 639.731
• Positive charged surface: 495.608
• Negative charged surface: 144.123
• Volume: 368.375
• Hydrophobic surface: 463.111
• Hydrophilic surface: 176.62

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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