NCID-ZINC01576089

MMsINC code: MMs02234706

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)=O)C)CO
• InChI: InChI=1/C14H18N2O6/c1-9(13(19)20)15-12(18)11(7-17)16-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)/t9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=41.0885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.306 g/mol
• logS: -1.90091
• SlogP: 0.1294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587307
• Sterimol/B1: 2.15332
• Sterimol/B2: 3.94911
• Sterimol/B3: 4.77379
• Sterimol/B4: 5.25218
• Sterimol/L: 18.4052

Surface and Volume Properties

• Accessible surface: 576.857
• Positive charged surface: 365.175
• Negative charged surface: 211.682
• Volume: 282.875
• Hydrophobic surface: 330.87
• Hydrophilic surface: 245.987

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