NCID-ZINC05274106

MMsINC code: MMs02450758

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C(C)C)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=126.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.457 g/mol
• logS: -2.5518
• SlogP: 0.62817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976385
• Sterimol/B1: 2.8195
• Sterimol/B2: 3.8263
• Sterimol/B3: 4.14949
• Sterimol/B4: 9.57885
• Sterimol/L: 15.4554

Surface and Volume Properties

• Accessible surface: 614.564
• Positive charged surface: 399.881
• Negative charged surface: 214.683
• Volume: 365.5
• Hydrophobic surface: 322.59
• Hydrophilic surface: 291.974

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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