ASINEX-ZINC04992622

MMsINC code: MMs00424735

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=4.10069 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: 0.253533
• Sterimol/B1: 2.90445
• Sterimol/B2: 3.14285
• Sterimol/B3: 3.50328
• Sterimol/B4: 3.94681
• Sterimol/L: 8.89506

Surface and Volume Properties

• Accessible surface: 301.294
• Positive charged surface: 263.512
• Negative charged surface: 37.7818
• Volume: 129.625
• Hydrophobic surface: 193.074
• Hydrophilic surface: 108.22

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