PUBCHEM-ZINC05760230

MMsINC code: MMs03373722

• Type: Ionized
• Formula: C₉H₁₉ClNO₂+
• SMILES: ClCC[NH+](C(C)C)CCOC(=O)C
• InChI: InChI=1/C9H18ClNO2/c1-8(2)11(5-4-10)6-7-13-9(3)12/h8H,4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=31.9627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.709 g/mol
• logS: -1.29927
• SlogP: 0.0816
• Reactive groups: 1

Topological Properties

• Globularity: 0.295035
• Sterimol/B1: 3.06959
• Sterimol/B2: 3.27868
• Sterimol/B3: 4.61004
• Sterimol/B4: 6.14407
• Sterimol/L: 11.6767

Surface and Volume Properties

• Accessible surface: 438.76
• Positive charged surface: 276.186
• Negative charged surface: 162.574
• Volume: 214.875
• Hydrophobic surface: 278.893
• Hydrophilic surface: 159.867

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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