NCID-ZINC01568160

MMsINC code: MMs02229097

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=52.325 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: 0.108761
• Sterimol/B1: 2.04479
• Sterimol/B2: 2.80835
• Sterimol/B3: 3.98385
• Sterimol/B4: 8.67785
• Sterimol/L: 13.2175

Surface and Volume Properties

• Accessible surface: 484.036
• Positive charged surface: 288.931
• Negative charged surface: 195.105
• Volume: 242.375
• Hydrophobic surface: 318.111
• Hydrophilic surface: 165.925

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