ACROSORGANICS-ZINC00157560

MMsINC code: MMs00005713

• Type: Neutral
• Formula: C₆H₁₅NO₂
• SMILES: OC(CNCC(O)C)C
• InChI: InChI=1/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=23.6827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: 0.39318
• SlogP: -0.6624
• Reactive groups: 0

Topological Properties

• Globularity: 0.076099
• Sterimol/B1: 2.20914
• Sterimol/B2: 2.80003
• Sterimol/B3: 3.01919
• Sterimol/B4: 3.62102
• Sterimol/L: 12.1299

Surface and Volume Properties

• Accessible surface: 354.23
• Positive charged surface: 276.181
• Negative charged surface: 78.0491
• Volume: 143.875
• Hydrophobic surface: 206.302
• Hydrophilic surface: 147.928

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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