NCID-ZINC04744085

MMsINC code: MMs02399782

• Type: Neutral
• Formula: C₂₄H₃₁BrO₆
• SMILES: BrC12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CC(C1=CC(=O)C=CC12C)C
• InChI: InChI=1/C24H31BrO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=203.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.41 g/mol
• logS: -4.88049
• SlogP: 3.3118
• Reactive groups: 1

Topological Properties

• Globularity: 0.0942449
• Sterimol/B1: 2.98486
• Sterimol/B2: 3.16617
• Sterimol/B3: 5.28764
• Sterimol/B4: 7.2529
• Sterimol/L: 18.2448

Surface and Volume Properties

• Accessible surface: 640.161
• Positive charged surface: 379.458
• Negative charged surface: 260.703
• Volume: 415.875
• Hydrophobic surface: 378.165
• Hydrophilic surface: 261.996

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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