NCID-ZINC01708575

MMsINC code: MMs02336373

• Type: Neutral
• Formula: C₆H₁₀ClNO₃
• SMILES: ClCCCC(=O)NCC(O)=O
• InChI: InChI=1/C6H10ClNO3/c7-3-1-2-5(9)8-4-6(10)11/h1-4H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=8.5303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.603 g/mol
• logS: -0.60792
• SlogP: 0.2062
• Reactive groups: 1

Topological Properties

• Globularity: 0.032671
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37567
• Sterimol/B3: 2.87029
• Sterimol/B4: 3.72605
• Sterimol/L: 14.1536

Surface and Volume Properties

• Accessible surface: 374.335
• Positive charged surface: 220.949
• Negative charged surface: 153.386
• Volume: 156
• Hydrophobic surface: 147.76
• Hydrophilic surface: 226.575

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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