NANOSIN-ZINC04256545

MMsINC code: MMs02204748

• Type: Neutral
• Formula: C₂₉H₃₀Cl₂N₂O₅
• SMILES: Clc1ccc(Cl)cc1NC(=O)\C=C(/O)\c1cc(NC(=O)C(Oc2ccc(OCCCC)cc2)CC)ccc1
• InChI: InChI=1/C29H30Cl2N2O5/c1-3-5-15-37-22-10-12-23(13-11-22)38-27(4-2)29(36)32-21-8-6-7-19(16-21)26(34)18-28(35)33-25-17-20(30)9-14-24(25)31/h6-14,16-18,27,34H,3-5,15H2,1-2H3,(H,32,36)(H,33,35)/b26-18-/t27-/m1/s1

Potential Energy
Epot(MMFF94)=156.816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.474 g/mol
• logS: -8.67372
• SlogP: 7.506
• Reactive groups: 0

Topological Properties

• Globularity: 0.0186378
• Sterimol/B1: 3.50506
• Sterimol/B2: 3.67729
• Sterimol/B3: 5.0113
• Sterimol/B4: 10.1278
• Sterimol/L: 26.2295

Surface and Volume Properties

• Accessible surface: 917.532
• Positive charged surface: 495.879
• Negative charged surface: 421.653
• Volume: 509.625
• Hydrophobic surface: 762.243
• Hydrophilic surface: 155.289

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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