MDPI-ZINC03850159

MMsINC code: MMs02182644

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=122.659 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: 0.144531
• Sterimol/B1: 1.969
• Sterimol/B2: 2.4557
• Sterimol/B3: 4.91604
• Sterimol/B4: 6.74357
• Sterimol/L: 14.7497

Surface and Volume Properties

• Accessible surface: 492.743
• Positive charged surface: 317.005
• Negative charged surface: 175.738
• Volume: 279
• Hydrophobic surface: 312.512
• Hydrophilic surface: 180.231

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