PUBCHEM-ZINC06093045

MMsINC code: MMs03539246

• Type: Neutral
• Formula: C₁₆H₂₁NO₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1ccc(NC(=O)CCC(O)=O)cc1
• InChI: InChI=1/C16H21NO9/c18-7-10-13(22)14(23)15(24)16(26-10)25-9-3-1-8(2-4-9)17-11(19)5-6-12(20)21/h1-4,10,13-16,18,22-24H,5-7H2,(H,17,19)(H,20,21)/t10-,13-,14+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=98.5448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.342 g/mol
• logS: -0.75908
• SlogP: -1.3314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652828
• Sterimol/B1: 2.82237
• Sterimol/B2: 3.57355
• Sterimol/B3: 4.77105
• Sterimol/B4: 6.40311
• Sterimol/L: 18.9031

Surface and Volume Properties

• Accessible surface: 614.987
• Positive charged surface: 427.337
• Negative charged surface: 187.649
• Volume: 319
• Hydrophobic surface: 298.877
• Hydrophilic surface: 316.11

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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