NCID-ZINC01594150

MMsINC code: MMs02248523

• Type: Neutral
• Formula: C₁₄H₁₈O₃
• SMILES: OC1(CCCCc2c1cccc2)C(C(O)=O)C
• InChI: InChI=1/C14H18O3/c1-10(13(15)16)14(17)9-5-4-7-11-6-2-3-8-12(11)14/h2-3,6,8,10,17H,4-5,7,9H2,1H3,(H,15,16)/t10-,14-/m0/s1

Potential Energy
Epot(MMFF94)=102.18 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.295 g/mol
• logS: -2.65151
• SlogP: 2.63277
• Reactive groups: 0

Topological Properties

• Globularity: 0.291643
• Sterimol/B1: 3.5645
• Sterimol/B2: 3.65857
• Sterimol/B3: 4.15001
• Sterimol/B4: 5.74231
• Sterimol/L: 10.861

Surface and Volume Properties

• Accessible surface: 410.849
• Positive charged surface: 261.767
• Negative charged surface: 149.083
• Volume: 229.5
• Hydrophobic surface: 295.339
• Hydrophilic surface: 115.51

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