ASINEX-ZINC00930839

MMsINC code: MMs00224609

• Type: Neutral
• Formula: C₃₁H₃₁FN₂O₅
• SMILES: Fc1ccc(cc1)C(N(C(=O)C1Oc2c(OC1)cccc2)c1ccc(cc1)C(=O)C)C(=O)NC1CCCCC1
• InChI: InChI=1/C31H31FN2O5/c1-20(35)21-13-17-25(18-14-21)34(31(37)28-19-38-26-9-5-6-10-27(26)39-28)29(22-11-15-23(32)16-12-22)30(36)33-24-7-3-2-4-8-24/h5-6,9-18,24,28-29H,2-4,7-8,19H2,1H3,(H,33,36)/t28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=171.307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.596 g/mol
• logS: -7.54378
• SlogP: 5.487
• Reactive groups: 0

Topological Properties

• Globularity: 0.148007
• Sterimol/B1: 2.32044
• Sterimol/B2: 2.54393
• Sterimol/B3: 7.11795
• Sterimol/B4: 12.4865
• Sterimol/L: 19.272

Surface and Volume Properties

• Accessible surface: 818.418
• Positive charged surface: 503.16
• Negative charged surface: 315.258
• Volume: 496.875
• Hydrophobic surface: 720.069
• Hydrophilic surface: 98.349

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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