PUBCHEM-ZINC06202490

MMsINC code: MMs03610043

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₇
• SMILES: O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)NC2=O)(C(O)=O)C
• InChI: InChI=1/C16H18N2O7/c1-16(15(22)23)10-9(13(20)17-14(10)21)11(18-16)6-4-7(24-2)12(19)8(5-6)25-3/h4-5,9-11,18-19H,1-3H3,(H,22,23)(H,17,20,21)/t9-,10+,11-,16-/m0/s1

Potential Energy
Epot(MMFF94)=121.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.327 g/mol
• logS: -1.55776
• SlogP: -0.1187
• Reactive groups: 0

Topological Properties

• Globularity: 0.209988
• Sterimol/B1: 2.79028
• Sterimol/B2: 2.81044
• Sterimol/B3: 5.73431
• Sterimol/B4: 7.6016
• Sterimol/L: 12.9585

Surface and Volume Properties

• Accessible surface: 518.073
• Positive charged surface: 365.15
• Negative charged surface: 152.923
• Volume: 298.25
• Hydrophobic surface: 248.159
• Hydrophilic surface: 269.914

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1