CHEMSTAR-ZINC04174541

MMsINC code: MMs01109901

• Type: Neutral
• Formula: C₃₅H₃₃Br₂NO₄
• SMILES: BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1cc(ccc1)C(OC1CC(CCC1C(C)C)C)=O
• InChI: InChI=1/C35H33Br2NO4/c1-19(2)23-16-15-20(3)17-28(23)42-33(41)21-9-8-10-22(18-21)38-31(39)29-30(32(38)40)35(37)25-12-5-4-11-24(25)34(29,36)26-13-6-7-14-27(26)35/h4-14,18-20,23,28-30H,15-17H2,1-3H3/t20-,23-,28+,29-,30-,34-,35+/m0/s1

Potential Energy
Epot(MMFF94)=260.154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 691.46 g/mol
• logS: -11.0981
• SlogP: 8.337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0853008
• Sterimol/B1: 3.19721
• Sterimol/B2: 4.31072
• Sterimol/B3: 5.93314
• Sterimol/B4: 7.8972
• Sterimol/L: 20.6405

Surface and Volume Properties

• Accessible surface: 862.333
• Positive charged surface: 443.217
• Negative charged surface: 419.117
• Volume: 569.75
• Hydrophobic surface: 631.719
• Hydrophilic surface: 230.614

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