NCID-ZINC01600980

MMsINC code: MMs02254062

• Type: Neutral
• Formula: C₂₁H₁₈O₄
• SMILES: OC(=O)C(C(O)=O)C1CCCc2c1cc1c(c3c(cc1)cccc3)c2
• InChI: InChI=1/C21H18O4/c22-20(23)19(21(24)25)16-7-3-5-13-10-17-14(11-18(13)16)9-8-12-4-1-2-6-15(12)17/h1-2,4,6,8-11,16,19H,3,5,7H2,(H,22,23)(H,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=83.1448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.371 g/mol
• logS: -6.32615
• SlogP: 4.19827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675437
• Sterimol/B1: 3.581
• Sterimol/B2: 4.03629
• Sterimol/B3: 4.65686
• Sterimol/B4: 4.96708
• Sterimol/L: 16.0426

Surface and Volume Properties

• Accessible surface: 539.914
• Positive charged surface: 305.553
• Negative charged surface: 213.564
• Volume: 309.625
• Hydrophobic surface: 391.648
• Hydrophilic surface: 148.266

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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