PUBCHEM-ZINC03902482

MMsINC code: MMs03083868

• Type: Neutral
• Formula: C₁₈H₂₀O₄
• SMILES: OC12C(C3CCC(=O)C3(CC1=O)C)CCc1c2ccc(O)c1
• InChI: InChI=1/C18H20O4/c1-17-9-16(21)18(22)12-5-3-11(19)8-10(12)2-4-14(18)13(17)6-7-15(17)20/h3,5,8,13-14,19,22H,2,4,6-7,9H2,1H3/t13-,14+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=103.067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.354 g/mol
• logS: -2.52994
• SlogP: 2.41187
• Reactive groups: 0

Topological Properties

• Globularity: 0.125727
• Sterimol/B1: 2.24578
• Sterimol/B2: 4.12699
• Sterimol/B3: 4.1609
• Sterimol/B4: 5.28712
• Sterimol/L: 14.022

Surface and Volume Properties

• Accessible surface: 475.855
• Positive charged surface: 294.881
• Negative charged surface: 180.974
• Volume: 280
• Hydrophobic surface: 319.145
• Hydrophilic surface: 156.71

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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