PUBCHEM-ZINC05410337

MMsINC code: MMs03260257

• Type: Neutral
• Formula: C₁₄H₂₅BrN₂O₇
• SMILES: BrCC(=O)NCCCCCC(=O)NC(C(O)C(O)C(O)CO)C=O
• InChI: InChI=1/C14H25BrN2O7/c15-6-12(22)16-5-3-1-2-4-11(21)17-9(7-18)13(23)14(24)10(20)8-19/h7,9-10,13-14,19-20,23-24H,1-6,8H2,(H,16,22)(H,17,21)/t9-,10+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=87.3224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.265 g/mol
• logS: -0.73883
• SlogP: -2.1834
• Reactive groups: 1

Topological Properties

• Globularity: 0.0319567
• Sterimol/B1: 2.73479
• Sterimol/B2: 3.57369
• Sterimol/B3: 5.43525
• Sterimol/B4: 5.45337
• Sterimol/L: 21.164

Surface and Volume Properties

• Accessible surface: 661.192
• Positive charged surface: 426.155
• Negative charged surface: 235.036
• Volume: 338.625
• Hydrophobic surface: 303.467
• Hydrophilic surface: 357.725

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0