PUBCHEM-ZINC03623838

MMsINC code: MMs03025181

• Type: Neutral
• Formula: C₁₃H₁₃Cl₂NO₆
• SMILES: Clc1cc(Cl)ccc1OCC(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C13H13Cl2NO6/c14-7-1-3-10(8(15)5-7)22-6-11(17)16-9(13(20)21)2-4-12(18)19/h1,3,5,9H,2,4,6H2,(H,16,17)(H,18,19)(H,20,21)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=53.6895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.154 g/mol
• logS: -3.15178
• SlogP: 1.8064
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554093
• Sterimol/B1: 2.27093
• Sterimol/B2: 3.89315
• Sterimol/B3: 5.31154
• Sterimol/B4: 6.5031
• Sterimol/L: 16.9702

Surface and Volume Properties

• Accessible surface: 569.039
• Positive charged surface: 266.43
• Negative charged surface: 302.609
• Volume: 280.875
• Hydrophobic surface: 341.006
• Hydrophilic surface: 228.033

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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