PUBCHEM-ZINC06202576

MMsINC code: MMs03610151

• Type: Neutral
• Formula: C₂₀H₂₄O₄
• SMILES: O(CC(O)=O)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16+,17+,20+/m1/s1

Potential Energy
Epot(MMFF94)=101.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.408 g/mol
• logS: -4.52075
• SlogP: 3.57517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595037
• Sterimol/B1: 2.21566
• Sterimol/B2: 4.04307
• Sterimol/B3: 4.33791
• Sterimol/B4: 4.98024
• Sterimol/L: 17.7995

Surface and Volume Properties

• Accessible surface: 553.273
• Positive charged surface: 362.041
• Negative charged surface: 191.232
• Volume: 314.75
• Hydrophobic surface: 390.366
• Hydrophilic surface: 162.907

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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