CHEMDIV-ZINC03671931

MMsINC code: MMs00916628

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=110.323 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: 0.268072
• Sterimol/B1: 2.35334
• Sterimol/B2: 3.76742
• Sterimol/B3: 9.24846
• Sterimol/B4: 12.525
• Sterimol/L: 19.6185

Surface and Volume Properties

• Accessible surface: 850.494
• Positive charged surface: 449.347
• Negative charged surface: 401.147
• Volume: 495.5
• Hydrophobic surface: 688.565
• Hydrophilic surface: 161.929

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