NCID-ZINC01708575

MMsINC code: MMs02336374

• Type: Ionized
• Formula: C₆H₉ClNO₃-
• 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)/p-1

Potential Energy
Epot(MMFF94)=10.8992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.595 g/mol
• logS: -0.86837
• SlogP: -1.1285
• Reactive groups: 1

Topological Properties

• Globularity: 0.0392981
• Sterimol/B1: 2.3728
• Sterimol/B2: 2.37602
• Sterimol/B3: 3.07995
• Sterimol/B4: 4.05783
• Sterimol/L: 13.8898

Surface and Volume Properties

• Accessible surface: 366.529
• Positive charged surface: 191.442
• Negative charged surface: 175.087
• Volume: 153.25
• Hydrophobic surface: 152.651
• Hydrophilic surface: 213.878

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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