PUBCHEM-ZINC06036542

MMsINC code: MMs03506411

• Type: Neutral
• Formula: C₃H₈ClN
• SMILES: ClC(CN)C
• InChI: InChI=1/C3H8ClN/c1-3(4)2-5/h3H,2,5H2,1H3/t3-/m1/s1

Potential Energy
Epot(MMFF94)=7.86982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 93.557 g/mol
• logS: -0.37439
• SlogP: 0.9923
• Reactive groups: 0

Topological Properties

• Globularity: 0.161294
• Sterimol/B1: 2.57962
• Sterimol/B2: 2.77712
• Sterimol/B3: 2.95034
• Sterimol/B4: 4.23312
• Sterimol/L: 8.12677

Surface and Volume Properties

• Accessible surface: 257.6
• Positive charged surface: 162.206
• Negative charged surface: 95.3937
• Volume: 90.875
• Hydrophobic surface: 115.606
• Hydrophilic surface: 141.994

Pharmacophoric Properties

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