PUBCHEM-ZINC06486952

MMsINC code: MMs03761780

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CNC(=O)C1NCCC1)C)C(O)=O
• InChI: InChI=1/C19H26N4O6/c1-11(22-16(25)10-21-18(27)14-3-2-8-20-14)17(26)23-15(19(28)29)9-12-4-6-13(24)7-5-12/h4-7,11,14-15,20,24H,2-3,8-10H2,1H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/t11-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=95.2495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.439 g/mol
• logS: -2.21804
• SlogP: -1.12303
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491315
• Sterimol/B1: 2.1182
• Sterimol/B2: 3.40065
• Sterimol/B3: 5.34013
• Sterimol/B4: 8.87572
• Sterimol/L: 18.9478

Surface and Volume Properties

• Accessible surface: 713.326
• Positive charged surface: 478.522
• Negative charged surface: 234.804
• Volume: 374.875
• Hydrophobic surface: 414.892
• Hydrophilic surface: 298.434

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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