NIH-ZINC04040932

MMsINC code: MMs02528757

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₅
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cc(OCC=C)ccc1
• InChI: InChI=1/C27H30N2O5/c1-3-15-34-22-6-4-5-21(18-22)24-23(25(30)20-9-7-19(2)8-10-20)26(31)27(32)29(24)12-11-28-13-16-33-17-14-28/h3-10,18,23-24H,1,11-17H2,2H3/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=124.244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.546 g/mol
• logS: -4.97084
• SlogP: 2.93902
• Reactive groups: 0

Topological Properties

• Globularity: 0.122141
• Sterimol/B1: 3.41928
• Sterimol/B2: 4.16089
• Sterimol/B3: 5.73325
• Sterimol/B4: 11.0553
• Sterimol/L: 18.4905

Surface and Volume Properties

• Accessible surface: 792.772
• Positive charged surface: 502.312
• Negative charged surface: 290.46
• Volume: 453
• Hydrophobic surface: 613.6
• Hydrophilic surface: 179.172

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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