PUBCHEM-ZINC02006787

MMsINC code: MMs02846780

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₆
• SMILES: O1C(=O)C(CC1C)(CC=C)C(=O)NC(=O)Nc1ccc(cc1)C(O)=O
• InChI: InChI=1/C17H18N2O6/c1-3-8-17(9-10(2)25-15(17)23)14(22)19-16(24)18-12-6-4-11(5-7-12)13(20)21/h3-7,10H,1,8-9H2,2H3,(H,20,21)(H2,18,19,22,24)/t10-,17-/m0/s1

Potential Energy
Epot(MMFF94)=57.6237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.339 g/mol
• logS: -3.50698
• SlogP: 1.9308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0963341
• Sterimol/B1: 2.28696
• Sterimol/B2: 3.59565
• Sterimol/B3: 4.89328
• Sterimol/B4: 8.15587
• Sterimol/L: 16.7549

Surface and Volume Properties

• Accessible surface: 584.703
• Positive charged surface: 333.986
• Negative charged surface: 250.717
• Volume: 312.25
• Hydrophobic surface: 303.694
• Hydrophilic surface: 281.009

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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