ACROSORGANICS-ZINC00161414

MMsINC code: MMs00005965

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: OCC1CC[NH2+]CC1
• InChI: InChI=1/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2/p+1

Potential Energy
Epot(MMFF94)=7.91329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: 0.24074
• SlogP: -1.0479
• Reactive groups: 0

Topological Properties

• Globularity: 0.175904
• Sterimol/B1: 2.4415
• Sterimol/B2: 2.58464
• Sterimol/B3: 3.07709
• Sterimol/B4: 5.12281
• Sterimol/L: 9.16572

Surface and Volume Properties

• Accessible surface: 301.572
• Positive charged surface: 270.158
• Negative charged surface: 31.4139
• Volume: 128
• Hydrophobic surface: 199.755
• Hydrophilic surface: 101.817

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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