PUBCHEM-ZINC03645688

MMsINC code: MMs03032705

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C)C)C)C(O)=O
• InChI: InChI=1/C17H23N3O6/c1-9(18-11(3)21)15(23)19-10(2)16(24)20-14(17(25)26)8-12-4-6-13(22)7-5-12/h4-7,9-10,14,22H,8H2,1-3H3,(H,18,21)(H,19,23)(H,20,24)(H,25,26)/t9-,10-,14-/m0/s1

Potential Energy
Epot(MMFF94)=74.3046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.386 g/mol
• logS: -2.23329
• SlogP: -0.46663
• Reactive groups: 0

Topological Properties

• Globularity: 0.0916121
• Sterimol/B1: 2.08448
• Sterimol/B2: 5.98337
• Sterimol/B3: 6.04626
• Sterimol/B4: 6.30166
• Sterimol/L: 16.612

Surface and Volume Properties

• Accessible surface: 643.787
• Positive charged surface: 393.623
• Negative charged surface: 250.164
• Volume: 338.375
• Hydrophobic surface: 363.193
• Hydrophilic surface: 280.594

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