IBS-ZINC02127102

MMsINC code: MMs01791727

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₇
• SMILES: O=C1N(C(C(CC)C)C(=O)NC(CCC(O)=O)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C19H23N3O7/c1-3-10(2)15(16(25)20-13(18(27)28)8-9-14(23)24)22-17(26)11-6-4-5-7-12(11)21-19(22)29/h4-7,10,13,15H,3,8-9H2,1-2H3,(H,20,25)(H,21,29)(H,23,24)(H,27,28)/t10-,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=81.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.407 g/mol
• logS: -3.32582
• SlogP: 1.5232
• Reactive groups: 0

Topological Properties

• Globularity: 0.172755
• Sterimol/B1: 2.76314
• Sterimol/B2: 2.91569
• Sterimol/B3: 6.59353
• Sterimol/B4: 7.10267
• Sterimol/L: 16.6816

Surface and Volume Properties

• Accessible surface: 628.193
• Positive charged surface: 374.732
• Negative charged surface: 253.461
• Volume: 356.375
• Hydrophobic surface: 335.678
• Hydrophilic surface: 292.515

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1