NCID-ZINC05822645

MMsINC code: MMs02502564

• Type: Neutral
• Formula: C₂₇H₃₈BrN₃O₆
• SMILES: Brc1cc(ccc1O)CC1N(C)C(=O)CNC(=O)C(C\C(=C\C(CC(OC(=O)C(NC1=O)C)C)C)\C)C
• InChI: InChI=1/C27H38BrN3O6/c1-15-9-16(2)11-18(4)37-27(36)19(5)30-26(35)22(13-20-7-8-23(32)21(28)12-20)31(6)24(33)14-29-25(34)17(3)10-15/h7-9,12,16-19,22,32H,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)/b15-9+/t16-,17+,18-,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=200.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.52 g/mol
• logS: -5.17224
• SlogP: 3.08907
• Reactive groups: 0

Topological Properties

• Globularity: 0.141495
• Sterimol/B1: 3.56187
• Sterimol/B2: 5.27341
• Sterimol/B3: 6.55804
• Sterimol/B4: 6.91148
• Sterimol/L: 18.6096

Surface and Volume Properties

• Accessible surface: 781.33
• Positive charged surface: 491.895
• Negative charged surface: 289.435
• Volume: 517.375
• Hydrophobic surface: 580.355
• Hydrophilic surface: 200.975

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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