PUBCHEM-ZINC06067633

MMsINC code: MMs03520583

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C=O)CC=C1CC(O)CCC12C
• InChI: InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h2,11,13-17,19,22,24-25H,3-10H2,1H3/t13-,14-,15-,16+,17-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=159.573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -1.74539
• SlogP: 1.6375
• Reactive groups: 1

Topological Properties

• Globularity: 0.0954019
• Sterimol/B1: 2.65422
• Sterimol/B2: 2.75415
• Sterimol/B3: 4.70435
• Sterimol/B4: 6.16361
• Sterimol/L: 16.0605

Surface and Volume Properties

• Accessible surface: 545.257
• Positive charged surface: 398.541
• Negative charged surface: 146.716
• Volume: 344.625
• Hydrophobic surface: 353.805
• Hydrophilic surface: 191.452

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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