BACHEM-ZINC04899844

MMsINC code: MMs00485403

• Type: Neutral
• Formula: C₇H₁₃NO₂
• SMILES: O(C(=O)C1NCCCC1)C
• InChI: InChI=1/C7H13NO2/c1-10-7(9)6-4-2-3-5-8-6/h6,8H,2-5H2,1H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=24.1518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.5198
• SlogP: 0.3015
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893723
• Sterimol/B1: 2.79715
• Sterimol/B2: 2.98481
• Sterimol/B3: 3.57995
• Sterimol/B4: 3.65733
• Sterimol/L: 11.2713

Surface and Volume Properties

• Accessible surface: 342.737
• Positive charged surface: 283.588
• Negative charged surface: 59.1487
• Volume: 146.25
• Hydrophobic surface: 280.736
• Hydrophilic surface: 62.001

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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