PUBCHEM-ZINC05141169

MMsINC code: MMs03212826

• Type: Neutral
• Formula: C₁₃H₁₇NO₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(N)cc1OC
• InChI: InChI=1/C13H17NO8/c1-20-7-4-5(14)2-3-6(7)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13,15-17H,14H2,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=114.192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.278 g/mol
• logS: -0.76695
• SlogP: -1.4516
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752222
• Sterimol/B1: 2.49642
• Sterimol/B2: 2.61907
• Sterimol/B3: 4.21258
• Sterimol/B4: 7.1388
• Sterimol/L: 13.5217

Surface and Volume Properties

• Accessible surface: 524.396
• Positive charged surface: 369.398
• Negative charged surface: 154.999
• Volume: 262.75
• Hydrophobic surface: 242.495
• Hydrophilic surface: 281.901

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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