NCID-ZINC01873049

MMsINC code: MMs02376961

• Type: Neutral
• Formula: C₁₃H₁₅NO₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C(O)=O)C)C(O)=O
• InChI: InChI=1/C13H15NO6/c1-8(11(15)16)10(12(17)18)14-13(19)20-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=20.2975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.264 g/mol
• logS: -1.6832
• SlogP: 1.3531
• Reactive groups: 0

Topological Properties

• Globularity: 0.0859801
• Sterimol/B1: 1.969
• Sterimol/B2: 4.60431
• Sterimol/B3: 5.20602
• Sterimol/B4: 5.22189
• Sterimol/L: 14.3501

Surface and Volume Properties

• Accessible surface: 520.007
• Positive charged surface: 298.554
• Negative charged surface: 221.453
• Volume: 251.125
• Hydrophobic surface: 285.803
• Hydrophilic surface: 234.204

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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