CHEMDIV-ZINC01771683

MMsINC code: MMs00867859

• Type: Neutral
• Formula: C₁₅H₁₉NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CCC(CCC)C(O)=O)cc1
• InChI: InChI=1/C15H19NO5/c1-2-3-10(14(18)19)6-9-13(17)16-12-7-4-11(5-8-12)15(20)21/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=49.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.319 g/mol
• logS: -2.75003
• SlogP: 2.6044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0198665
• Sterimol/B1: 2.45578
• Sterimol/B2: 2.82818
• Sterimol/B3: 3.20512
• Sterimol/B4: 6.21846
• Sterimol/L: 18.6645

Surface and Volume Properties

• Accessible surface: 550.226
• Positive charged surface: 359.608
• Negative charged surface: 190.618
• Volume: 275.125
• Hydrophobic surface: 315.489
• Hydrophilic surface: 234.737

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