NCID-ZINC01731936

MMsINC code: MMs02354723

• Type: Neutral
• Formula: C₇H₁₅ClN₂O
• SMILES: ClCC(=O)C(N)CCCCN
• InChI: InChI=1/C7H15ClN2O/c8-5-7(11)6(10)3-1-2-4-9/h6H,1-5,9-10H2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=21.8131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.663 g/mol
• logS: -0.6752
• SlogP: 0.2506
• Reactive groups: 1

Topological Properties

• Globularity: 0.070921
• Sterimol/B1: 2.59643
• Sterimol/B2: 3.20936
• Sterimol/B3: 3.66335
• Sterimol/B4: 4.16996
• Sterimol/L: 13.6566

Surface and Volume Properties

• Accessible surface: 400.529
• Positive charged surface: 271.576
• Negative charged surface: 128.953
• Volume: 176.375
• Hydrophobic surface: 180.355
• Hydrophilic surface: 220.174

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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