PUBCHEM-ZINC06155869

MMsINC code: MMs03567777

• Type: Neutral
• Formula: C₂₁H₂₄BrNO₃
• SMILES: Brc1cc(C(N2CCCCC2C(O)=O)c2ccccc2)c(OCC)cc1
• InChI: InChI=1/C21H24BrNO3/c1-2-26-19-12-11-16(22)14-17(19)20(15-8-4-3-5-9-15)23-13-7-6-10-18(23)21(24)25/h3-5,8-9,11-12,14,18,20H,2,6-7,10,13H2,1H3,(H,24,25)/t18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=111.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.331 g/mol
• logS: -5.2422
• SlogP: 4.9718
• Reactive groups: 0

Topological Properties

• Globularity: 0.379536
• Sterimol/B1: 3.24051
• Sterimol/B2: 5.71956
• Sterimol/B3: 5.89713
• Sterimol/B4: 6.55848
• Sterimol/L: 14.1365

Surface and Volume Properties

• Accessible surface: 603.144
• Positive charged surface: 342.144
• Negative charged surface: 261
• Volume: 367.625
• Hydrophobic surface: 518.128
• Hydrophilic surface: 85.016

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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