PUBCHEM-ZINC06201575

MMsINC code: MMs03609099

• 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)=90.5013 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: 0.176664
• Sterimol/B1: 2.9033
• Sterimol/B2: 4.92836
• Sterimol/B3: 5.19404
• Sterimol/B4: 5.75851
• Sterimol/L: 12.8405

Surface and Volume Properties

• Accessible surface: 530.889
• Positive charged surface: 380.48
• Negative charged surface: 150.408
• Volume: 299
• Hydrophobic surface: 271.614
• Hydrophilic surface: 259.275

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