CHEMSTAR-ZINC04174949

MMsINC code: MMs01109942

• Type: Neutral
• Formula: C₃₀H₃₁Br₂NO₄
• SMILES: BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(CC(OC1CC(CCC1C(C)C)C)=O)C3=O
• InChI: InChI=1/C30H31Br2NO4/c1-16(2)18-13-12-17(3)14-23(18)37-24(34)15-33-27(35)25-26(28(33)36)30(32)20-9-5-4-8-19(20)29(25,31)21-10-6-7-11-22(21)30/h4-11,16-18,23,25-26H,12-15H2,1-3H3/t17-,18-,23-,25+,26+,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=205.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 629.389 g/mol
• logS: -9.30063
• SlogP: 6.5188
• Reactive groups: 1

Topological Properties

• Globularity: 0.117337
• Sterimol/B1: 2.43551
• Sterimol/B2: 4.2124
• Sterimol/B3: 5.87784
• Sterimol/B4: 8.00614
• Sterimol/L: 17.8667

Surface and Volume Properties

• Accessible surface: 770.508
• Positive charged surface: 407.068
• Negative charged surface: 363.441
• Volume: 511.875
• Hydrophobic surface: 539.308
• Hydrophilic surface: 231.2

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0