ACROSORGANICS-ZINC03860448

MMsINC code: MMs00015414

• Type: Ionized
• Formula: C₈H₁₆NO₂+
• SMILES: O(C(=O)C1CC[NH2+]CC1)CC
• InChI: InChI=1/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=1.35522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.221 g/mol
• logS: -0.37733
• SlogP: -0.4771
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821964
• Sterimol/B1: 2.69495
• Sterimol/B2: 3.32954
• Sterimol/B3: 3.38817
• Sterimol/B4: 4.28405
• Sterimol/L: 12.156

Surface and Volume Properties

• Accessible surface: 376.397
• Positive charged surface: 317.374
• Negative charged surface: 59.0237
• Volume: 167.5
• Hydrophobic surface: 263.97
• Hydrophilic surface: 112.427

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