CHEMDIV-ZINC03671930

MMsINC code: MMs00916626

• Type: Neutral
• Formula: C₃₀H₂₈ClFN₂O₄
• SMILES: Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(O)=O)C(=O)C=1Nc1cc(ccc1)C)c1ccc(F)cc1
• InChI: InChI=1/C30H28ClFN2O4/c1-19-6-5-7-24(18-19)33-27-26(29(37)21-9-13-22(31)14-10-21)28(20-11-15-23(32)16-12-20)34(30(27)38)17-4-2-3-8-25(35)36/h5-7,9-16,18,28,33H,2-4,8,17H2,1H3,(H,35,36)/t28-/m1/s1

Potential Energy
Epot(MMFF94)=113.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.015 g/mol
• logS: -7.83113
• SlogP: 6.66042
• Reactive groups: 1

Topological Properties

• Globularity: 0.118219
• Sterimol/B1: 2.43878
• Sterimol/B2: 3.48137
• Sterimol/B3: 6.03786
• Sterimol/B4: 11.9119
• Sterimol/L: 19.5812

Surface and Volume Properties

• Accessible surface: 840.536
• Positive charged surface: 453.759
• Negative charged surface: 386.777
• Volume: 497.75
• Hydrophobic surface: 679.194
• Hydrophilic surface: 161.342

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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