PUBCHEM-ZINC05117231

MMsINC code: MMs03204818

• Type: Neutral
• Formula: C₁₆H₁₁BrO₄
• SMILES: Brc1ccc(cc1)-c1ccc(cc1)C(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C16H11BrO4/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(18)9-15(19)16(20)21/h1-9,19H,(H,20,21)/b15-9-

Potential Energy
Epot(MMFF94)=84.6536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.164 g/mol
• logS: -5.3823
• SlogP: 3.8253
• Reactive groups: 1

Topological Properties

• Globularity: 2.10099e-07
• Sterimol/B1: 2.16393
• Sterimol/B2: 2.16807
• Sterimol/B3: 2.74757
• Sterimol/B4: 5.62865
• Sterimol/L: 18.8458

Surface and Volume Properties

• Accessible surface: 531.194
• Positive charged surface: 211.8
• Negative charged surface: 308.323
• Volume: 277.25
• Hydrophobic surface: 367.055
• Hydrophilic surface: 164.139

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