PUBCHEM-ZINC05117053

MMsINC code: MMs03204672

• Type: Neutral
• Formula: C₁₃H₁₄N₂O₇
• SMILES: O=C1NC(C(O)=O)=C(C=C1)C1CNC(C(O)=O)C1CC(O)=O
• InChI: InChI=1/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=108.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.262 g/mol
• logS: -0.61676
• SlogP: -1.2254
• Reactive groups: 0

Topological Properties

• Globularity: 0.317102
• Sterimol/B1: 2.9306
• Sterimol/B2: 4.39019
• Sterimol/B3: 4.39349
• Sterimol/B4: 6.41259
• Sterimol/L: 12.4331

Surface and Volume Properties

• Accessible surface: 457.383
• Positive charged surface: 280.005
• Negative charged surface: 177.378
• Volume: 247.125
• Hydrophobic surface: 139.917
• Hydrophilic surface: 317.466

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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: 0
• Oprea's lead like rule: 1