PUBCHEM-ZINC03902456

MMsINC code: MMs03083856

• Type: Neutral
• Formula: C₂₀H₂₄O₄
• SMILES: O(C(=O)C)c1cc2CCC3C4CCC(=O)C4(CC(O)C3c2cc1)C
• InChI: InChI=1/C20H24O4/c1-11(21)24-13-4-6-14-12(9-13)3-5-15-16-7-8-18(23)20(16,2)10-17(22)19(14)15/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3/t15-,16-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=138.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.408 g/mol
• logS: -3.48339
• SlogP: 3.00787
• Reactive groups: 0

Topological Properties

• Globularity: 0.213227
• Sterimol/B1: 3.8757
• Sterimol/B2: 4.02673
• Sterimol/B3: 5.005
• Sterimol/B4: 5.87513
• Sterimol/L: 14.3732

Surface and Volume Properties

• Accessible surface: 533.71
• Positive charged surface: 339.285
• Negative charged surface: 194.424
• Volume: 315.75
• Hydrophobic surface: 405.818
• Hydrophilic surface: 127.892

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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