ASINEX-ZINC01637910

MMsINC code: MMs00255525

• Type: Neutral
• Formula: C₁₈H₂₂O₃
• SMILES: OC1CC2(C(C3C1c1c(cc(O)cc1)CC3)CCC2=O)C
• InChI: InChI=1/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14+,15+,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=168.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.371 g/mol
• logS: -2.76792
• SlogP: 2.78817
• Reactive groups: 0

Topological Properties

• Globularity: 0.133058
• Sterimol/B1: 2.96393
• Sterimol/B2: 3.21924
• Sterimol/B3: 4.45655
• Sterimol/B4: 5.15655
• Sterimol/L: 13.5988

Surface and Volume Properties

• Accessible surface: 469.179
• Positive charged surface: 322.186
• Negative charged surface: 146.992
• Volume: 274.375
• Hydrophobic surface: 349.432
• Hydrophilic surface: 119.747

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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