NIH-ZINC03902449

MMsINC code: MMs02526031

• 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)=108.003 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: 0.198976
• Sterimol/B1: 2.23597
• Sterimol/B2: 2.26432
• Sterimol/B3: 5.68889
• Sterimol/B4: 9.12158
• Sterimol/L: 13.9308

Surface and Volume Properties

• Accessible surface: 541.555
• Positive charged surface: 347.406
• Negative charged surface: 194.149
• Volume: 316.75
• Hydrophobic surface: 407.418
• Hydrophilic surface: 134.137

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