NIH-ZINC03902450

MMsINC code: MMs02526032

• Type: Neutral
• Formula: C₂₀H₂₄O₄
• SMILES: O(C(=O)C)C1CC2(C(C3C1c1c(cc(O)cc1)CC3)CCC2=O)C
• InChI: InChI=1/C20H24O4/c1-11(21)24-17-10-20(2)16(7-8-18(20)23)15-5-3-12-9-13(22)4-6-14(12)19(15)17/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)=116.398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.408 g/mol
• logS: -3.38599
• SlogP: 3.35897
• Reactive groups: 0

Topological Properties

• Globularity: 0.110325
• Sterimol/B1: 2.43805
• Sterimol/B2: 2.7504
• Sterimol/B3: 3.92921
• Sterimol/B4: 9.59413
• Sterimol/L: 13.8646

Surface and Volume Properties

• Accessible surface: 537.816
• Positive charged surface: 340.449
• Negative charged surface: 197.367
• Volume: 317.125
• Hydrophobic surface: 400.932
• Hydrophilic surface: 136.884

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