PUBCHEM-ZINC04556676

MMsINC code: MMs03133586

• Type: Neutral
• Formula: C₇H₁₄ClNO
• SMILES: ClCC(=O)C(N)CC(C)C
• InChI: InChI=1/C7H14ClNO/c1-5(2)3-6(9)7(10)4-8/h5-6H,3-4,9H2,1-2H3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=33.9123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.648 g/mol
• logS: -1.93795
• SlogP: 1.1677
• Reactive groups: 1

Topological Properties

• Globularity: 0.22989
• Sterimol/B1: 2.24037
• Sterimol/B2: 2.49679
• Sterimol/B3: 4.54591
• Sterimol/B4: 4.82968
• Sterimol/L: 11.6793

Surface and Volume Properties

• Accessible surface: 363.837
• Positive charged surface: 209.374
• Negative charged surface: 154.463
• Volume: 162.5
• Hydrophobic surface: 169.924
• Hydrophilic surface: 193.913

Pharmacophoric Properties

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