NCID-ZINC04982971

MMsINC code: MMs02423505

• Type: Neutral
• Formula: C₁₅H₁₈O₄
• SMILES: O1C2C(C(=C)C1=O)C(O)C1(C(C=CC1=O)C(C2)C)C
• InChI: InChI=1/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=112.662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.305 g/mol
• logS: -1.97565
• SlogP: 1.2463
• Reactive groups: 1

Topological Properties

• Globularity: 0.311312
• Sterimol/B1: 2.78953
• Sterimol/B2: 3.82287
• Sterimol/B3: 4.0655
• Sterimol/B4: 6.72276
• Sterimol/L: 10.7434

Surface and Volume Properties

• Accessible surface: 419.857
• Positive charged surface: 250.812
• Negative charged surface: 169.045
• Volume: 246.5
• Hydrophobic surface: 233.26
• Hydrophilic surface: 186.597

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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