ANALYTICONDISCOVERY-ZINC03840125

MMsINC code: MMs00027016

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)Nc2ccc(cc2)C)C=1)C(=O)N
• InChI: InChI=1/C25H30N4O6/c1-14-3-7-17(8-4-14)27-25(34)29-19-12-16(13-21(30)22(19)31)24(33)28-20(23(26)32)11-15-5-9-18(35-2)10-6-15/h3-10,12,19-22,30-31H,11,13H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t19-,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=102.864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.537 g/mol
• logS: -4.37408
• SlogP: 0.75839
• Reactive groups: 0

Topological Properties

• Globularity: 0.113088
• Sterimol/B1: 3.58293
• Sterimol/B2: 4.77801
• Sterimol/B3: 6.68199
• Sterimol/B4: 7.98714
• Sterimol/L: 21.3138

Surface and Volume Properties

• Accessible surface: 805.356
• Positive charged surface: 527.59
• Negative charged surface: 277.766
• Volume: 452.5
• Hydrophobic surface: 528.111
• Hydrophilic surface: 277.245

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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