PUBCHEM-ZINC06380436

MMsINC code: MMs03694333

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC=C(C(=O)NCCC)C1=O
• InChI: InChI=1/C14H20N2O6/c1-2-5-15-12(20)8-4-3-6-16(13(8)21)14-11(19)10(18)9(7-17)22-14/h3-4,6,9-11,14,17-19H,2,5,7H2,1H3,(H,15,20)/t9-,10-,11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=72.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.322 g/mol
• logS: -0.86008
• SlogP: -1.7661
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762631
• Sterimol/B1: 2.81248
• Sterimol/B2: 3.93867
• Sterimol/B3: 4.91693
• Sterimol/B4: 7.24031
• Sterimol/L: 16.0452

Surface and Volume Properties

• Accessible surface: 561.21
• Positive charged surface: 390.174
• Negative charged surface: 171.037
• Volume: 282.625
• Hydrophobic surface: 323.683
• Hydrophilic surface: 237.527

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1