NANOSIN-ZINC04258136

MMsINC code: MMs02205708

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(=O)C(N)C)C(=O)NC(C(OCC)=O)C
• InChI: InChI=1/C19H27N3O6/c1-4-27-19(26)13(3)21-18(25)15(22-17(24)12(2)20)10-16(23)28-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/t12-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=90.7467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.07483
• SlogP: 0.2861
• Reactive groups: 1

Topological Properties

• Globularity: 0.0620464
• Sterimol/B1: 3.72308
• Sterimol/B2: 3.80577
• Sterimol/B3: 3.85702
• Sterimol/B4: 10.0685
• Sterimol/L: 19.7868

Surface and Volume Properties

• Accessible surface: 722.804
• Positive charged surface: 485.962
• Negative charged surface: 236.842
• Volume: 373.75
• Hydrophobic surface: 484.91
• Hydrophilic surface: 237.894

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1