NCID-ZINC01568161

MMsINC code: MMs02229099

• Type: Neutral
• Formula: C₁₃H₁₇NO₄
• SMILES: OC(C(NC(=O)c1ccccc1)C(O)=O)CCC
• InChI: InChI=1/C13H17NO4/c1-2-6-10(15)11(13(17)18)14-12(16)9-7-4-3-5-8-9/h3-5,7-8,10-11,15H,2,6H2,1H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=52.1543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.282 g/mol
• logS: -2.36851
• SlogP: 1.0306
• Reactive groups: 0

Topological Properties

• Globularity: 0.109306
• Sterimol/B1: 2.08691
• Sterimol/B2: 2.82265
• Sterimol/B3: 4.04006
• Sterimol/B4: 8.60896
• Sterimol/L: 13.3331

Surface and Volume Properties

• Accessible surface: 488.429
• Positive charged surface: 291.718
• Negative charged surface: 196.711
• Volume: 242.5
• Hydrophobic surface: 320.253
• Hydrophilic surface: 168.176

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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