PUBCHEM-ZINC05749598

MMsINC code: MMs03370018

• Type: Neutral
• Formula: C₁₈H₂₀O₄
• SMILES: OC(=O)c1cc(ccc1C(O)=O)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C18H20O4/c19-16(20)14-2-1-13(6-15(14)17(21)22)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,19,20)(H,21,22)/t10-,11+,12-,18-

Potential Energy
Epot(MMFF94)=77.7013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.354 g/mol
• logS: -6.12846
• SlogP: 3.5508
• Reactive groups: 0

Topological Properties

• Globularity: 0.111248
• Sterimol/B1: 2.63475
• Sterimol/B2: 3.61282
• Sterimol/B3: 3.82088
• Sterimol/B4: 6.50419
• Sterimol/L: 13.7286

Surface and Volume Properties

• Accessible surface: 493.904
• Positive charged surface: 341.396
• Negative charged surface: 152.508
• Volume: 278.5
• Hydrophobic surface: 324.156
• Hydrophilic surface: 169.748

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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