ANALYTICONDISCOVERY-ZINC03840045

MMsINC code: MMs00026956

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C19H29N3O7/c1-10(17(20)28)21-18(29)11-6-12(16(27)13(23)7-11)22-14(24)8-19(9-15(25)26)4-2-3-5-19/h6,10,12-13,16,23,27H,2-5,7-9H2,1H3,(H2,20,28)(H,21,29)(H,22,24)(H,25,26)/t10-,12-,13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=78.1647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.455 g/mol
• logS: -2.60283
• SlogP: -1.0617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587575
• Sterimol/B1: 2.78086
• Sterimol/B2: 3.62156
• Sterimol/B3: 4.28981
• Sterimol/B4: 8.55109
• Sterimol/L: 18.8537

Surface and Volume Properties

• Accessible surface: 684.007
• Positive charged surface: 472.901
• Negative charged surface: 211.106
• Volume: 373.375
• Hydrophobic surface: 332.792
• Hydrophilic surface: 351.215

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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