NCID-ZINC01648381

MMsINC code: MMs02288527

• Type: Neutral
• Formula: C₄H₁₀ClN
• SMILES: ClCC(N)(C)C
• InChI: InChI=1/C4H10ClN/c1-4(2,6)3-5/h3,6H2,1-2H3

Potential Energy
Epot(MMFF94)=14.6106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.584 g/mol
• logS: -0.7016
• SlogP: 0.9625
• Reactive groups: 1

Topological Properties

• Globularity: 0.714479
• Sterimol/B1: 2.55052
• Sterimol/B2: 3.07249
• Sterimol/B3: 3.94261
• Sterimol/B4: 4.22597
• Sterimol/L: 8.26287

Surface and Volume Properties

• Accessible surface: 274.112
• Positive charged surface: 166.653
• Negative charged surface: 107.459
• Volume: 109.375
• Hydrophobic surface: 127.275
• Hydrophilic surface: 146.837

Pharmacophoric Properties

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