NCID-ZINC01669618

MMsINC code: MMs02305685

• Type: Neutral
• Formula: C₃H₉ClN+
• SMILES: ClC(C[NH3+])C
• InChI: InChI=1/C3H8ClN/c1-3(4)2-5/h3H,2,5H2,1H3/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=8.39708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 94.565 g/mol
• logS: -0.35
• SlogP: 0.2755
• Reactive groups: 0

Topological Properties

• Globularity: 0.17098
• Sterimol/B1: 2.75756
• Sterimol/B2: 2.77979
• Sterimol/B3: 2.79289
• Sterimol/B4: 4.13363
• Sterimol/L: 8.15391

Surface and Volume Properties

• Accessible surface: 261.053
• Positive charged surface: 181.759
• Negative charged surface: 79.2939
• Volume: 95.125
• Hydrophobic surface: 108.07
• Hydrophilic surface: 152.983

Pharmacophoric Properties

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