ACROSORGANICS-ZINC00155007

MMsINC code: MMs00005024

• Type: Ionized
• Formula: C₇H₁₅N₂O₂+
• SMILES: O(CC)C(=O)N1CC[NH2+]CC1
• InChI: InChI=1/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=14.1702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.209 g/mol
• logS: 0.04746
• SlogP: -0.9781
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802901
• Sterimol/B1: 2.92202
• Sterimol/B2: 3.29743
• Sterimol/B3: 3.35207
• Sterimol/B4: 4.56396
• Sterimol/L: 11.7174

Surface and Volume Properties

• Accessible surface: 370.942
• Positive charged surface: 323.538
• Negative charged surface: 47.4044
• Volume: 162.5
• Hydrophobic surface: 254.516
• Hydrophilic surface: 116.426

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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