NCID-ZINC01720138

MMsINC code: MMs02345128

• Type: Neutral
• Formula: C₇H₁₃N
• SMILES: NC12CC(CC1)CC2
• InChI: InChI=1/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2/t6-,7-

Potential Energy
Epot(MMFF94)=24.3064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.188 g/mol
• logS: -0.66476
• SlogP: 1.2778
• Reactive groups: 0

Topological Properties

• Globularity: 0.523476
• Sterimol/B1: 2.7164
• Sterimol/B2: 3.09778
• Sterimol/B3: 3.735
• Sterimol/B4: 4.89594
• Sterimol/L: 8.04681

Surface and Volume Properties

• Accessible surface: 288.787
• Positive charged surface: 228.682
• Negative charged surface: 60.105
• Volume: 127
• Hydrophobic surface: 232.04
• Hydrophilic surface: 56.747

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