ASINEX-ZINC06681938

MMsINC code: MMs00445428

• Type: Ionized
• Formula: C₇H₁₅N₂O₂+
• SMILES: O1CCN(CC1)C(=O)CC[NH3+]
• InChI: InChI=1/C7H14N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6,8H2/p+1

Potential Energy
Epot(MMFF94)=20.6467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.209 g/mol
• logS: 0.50251
• SlogP: -1.5228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811004
• Sterimol/B1: 2.568
• Sterimol/B2: 2.70811
• Sterimol/B3: 3.43074
• Sterimol/B4: 5.23901
• Sterimol/L: 11.7222

Surface and Volume Properties

• Accessible surface: 363.291
• Positive charged surface: 322.732
• Negative charged surface: 40.5583
• Volume: 162.5
• Hydrophobic surface: 235.855
• Hydrophilic surface: 127.436

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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