PUBCHEM-ZINC05497662

MMsINC code: MMs03287036

• Type: Neutral
• Formula: C₁₅H₂₀O₅
• SMILES: O(C)C1=CC(=O)C2CC=C(C)C(CC(O)=O)C2(C)C1O
• InChI: InChI=1/C15H20O5/c1-8-4-5-9-11(16)7-12(20-3)14(19)15(9,2)10(8)6-13(17)18/h4,7,9-10,14,19H,5-6H2,1-3H3,(H,17,18)/t9-,10+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=84.3076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.32 g/mol
• logS: -0.99622
• SlogP: 1.5237
• Reactive groups: 1

Topological Properties

• Globularity: 0.153439
• Sterimol/B1: 3.19989
• Sterimol/B2: 3.80134
• Sterimol/B3: 4.11615
• Sterimol/B4: 5.13535
• Sterimol/L: 12.7527

Surface and Volume Properties

• Accessible surface: 466.161
• Positive charged surface: 315.208
• Negative charged surface: 150.953
• Volume: 259.625
• Hydrophobic surface: 282.321
• Hydrophilic surface: 183.84

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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