PUBCHEM-ZINC06036903

MMsINC code: MMs03506859

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₇
• SMILES: Oc1c(cccc1O)C(=O)NC(C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C14H18N2O7/c1-6(12(20)16-10(7(2)17)14(22)23)15-13(21)8-4-3-5-9(18)11(8)19/h3-7,10,17-19H,1-2H3,(H,15,21)(H,16,20)(H,22,23)/t6-,7-,10+/m1/s1

Potential Energy
Epot(MMFF94)=92.8415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.305 g/mol
• logS: -1.4274
• SlogP: -0.8337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0501663
• Sterimol/B1: 3.11354
• Sterimol/B2: 3.56395
• Sterimol/B3: 3.57302
• Sterimol/B4: 5.43143
• Sterimol/L: 16.8179

Surface and Volume Properties

• Accessible surface: 556.563
• Positive charged surface: 343.354
• Negative charged surface: 213.21
• Volume: 284.125
• Hydrophobic surface: 254.621
• Hydrophilic surface: 301.942

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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