MDPI-ZINC03850158

MMsINC code: MMs02182642

• Type: Neutral
• Formula: C₁₇H₂₄O₃
• SMILES: Oc1cc2CCC(Cc2cc1)C(C(C(O)=O)(C)C)CC
• InChI: InChI=1/C17H24O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h7-8,10,13,15,18H,4-6,9H2,1-3H3,(H,19,20)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=98.1703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.376 g/mol
• logS: -4.28724
• SlogP: 3.63404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0921973
• Sterimol/B1: 2.4533
• Sterimol/B2: 3.55577
• Sterimol/B3: 3.94681
• Sterimol/B4: 7.4703
• Sterimol/L: 14.1319

Surface and Volume Properties

• Accessible surface: 490.33
• Positive charged surface: 317.465
• Negative charged surface: 172.865
• Volume: 278.875
• Hydrophobic surface: 321.226
• Hydrophilic surface: 169.104

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1