ACROSORGANICS-ZINC01693430

MMsINC code: MMs00011204

• Type: Neutral
• Formula: C₅H₁₃N
• SMILES: NC(CCC)C
• InChI: InChI=1/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-3.46936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.166 g/mol
• logS: -0.65331
• SlogP: 1.1337
• Reactive groups: 0

Topological Properties

• Globularity: 0.142382
• Sterimol/B1: 2.57479
• Sterimol/B2: 3.1018
• Sterimol/B3: 3.1099
• Sterimol/B4: 3.64663
• Sterimol/L: 9.69421

Surface and Volume Properties

• Accessible surface: 289.487
• Positive charged surface: 227.457
• Negative charged surface: 62.0295
• Volume: 112.875
• Hydrophobic surface: 191.963
• Hydrophilic surface: 97.524

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