NCID-ZINC01605474

MMsINC code: MMs02257676

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCC(O)=O)C(O)=O
• InChI: InChI=1/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=59.541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.306 g/mol
• logS: -0.99726
• SlogP: -0.30383
• Reactive groups: 0

Topological Properties

• Globularity: 0.107229
• Sterimol/B1: 2.30401
• Sterimol/B2: 4.41775
• Sterimol/B3: 5.20446
• Sterimol/B4: 6.99636
• Sterimol/L: 12.7812

Surface and Volume Properties

• Accessible surface: 532.364
• Positive charged surface: 326.477
• Negative charged surface: 205.887
• Volume: 275.375
• Hydrophobic surface: 218.965
• Hydrophilic surface: 313.399

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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