CHEMDIV-ZINC04029767

MMsINC code: MMs00923056

• Type: Neutral
• Formula: C₁₄H₁₇NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CCC(CC)C(O)=O)cc1
• InChI: InChI=1/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=46.7866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.292 g/mol
• logS: -2.23481
• SlogP: 2.2143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0268331
• Sterimol/B1: 2.21592
• Sterimol/B2: 2.67001
• Sterimol/B3: 3.30305
• Sterimol/B4: 6.4111
• Sterimol/L: 16.2363

Surface and Volume Properties

• Accessible surface: 524.987
• Positive charged surface: 330.235
• Negative charged surface: 194.752
• Volume: 259.75
• Hydrophobic surface: 280.581
• Hydrophilic surface: 244.406

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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