PUBCHEM-ZINC05760044

MMsINC code: MMs03373584

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₇
• SMILES: O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)C(N)CC(=O)N)CC(C)C
• InChI: InChI=1/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=121.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.466 g/mol
• logS: -2.76728
• SlogP: -1.07093
• Reactive groups: 0

Topological Properties

• Globularity: 0.161613
• Sterimol/B1: 2.41785
• Sterimol/B2: 3.04747
• Sterimol/B3: 5.29597
• Sterimol/B4: 11.0084
• Sterimol/L: 15.3839

Surface and Volume Properties

• Accessible surface: 683.123
• Positive charged surface: 452.01
• Negative charged surface: 231.112
• Volume: 387.5
• Hydrophobic surface: 321.337
• Hydrophilic surface: 361.786

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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