NCID-ZINC01568159

MMsINC code: MMs02229095

• 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)=55.4117 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: 0.0637763
• Sterimol/B1: 2.4492
• Sterimol/B2: 3.35758
• Sterimol/B3: 4.19628
• Sterimol/B4: 4.77364
• Sterimol/L: 15.8239

Surface and Volume Properties

• Accessible surface: 487.892
• Positive charged surface: 299.365
• Negative charged surface: 188.527
• Volume: 242.25
• Hydrophobic surface: 323.75
• Hydrophilic surface: 164.142

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