ASINEX-ZINC04992619

MMsINC code: MMs00424729

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: OC1CC[NH2+]CC1C
• InChI: InChI=1/C6H13NO/c1-5-4-7-3-2-6(5)8/h5-8H,2-4H2,1H3/p+1/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=4.10065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: 0.1153
• SlogP: -1.0495
• Reactive groups: 0

Topological Properties

• Globularity: 0.253574
• Sterimol/B1: 2.9038
• Sterimol/B2: 3.14389
• Sterimol/B3: 3.5029
• Sterimol/B4: 3.94627
• Sterimol/L: 8.89441

Surface and Volume Properties

• Accessible surface: 297.432
• Positive charged surface: 260.685
• Negative charged surface: 36.7471
• Volume: 129.75
• Hydrophobic surface: 191.803
• Hydrophilic surface: 105.629

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1