NCID-ZINC04769403

MMsINC code: MMs02402183

• Type: Neutral
• Formula: C₃H₂Cl₂O₂
• SMILES: Cl\C(=C/Cl)\C(O)=O
• InChI: InChI=1/C3H2Cl2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/b2-1-

Potential Energy
Epot(MMFF94)=8.59285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.953 g/mol
• logS: -1.45506
• SlogP: 1.6078
• Reactive groups: 0

Topological Properties

• Globularity: 3.29655e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09744
• Sterimol/B3: 2.78848
• Sterimol/B4: 4.5479
• Sterimol/L: 9.30816

Surface and Volume Properties

• Accessible surface: 268.129
• Positive charged surface: 72.7508
• Negative charged surface: 195.378
• Volume: 99.875
• Hydrophobic surface: 169.785
• Hydrophilic surface: 98.344

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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