NCID-ZINC04775887

MMsINC code: MMs02404442

• Type: Ionized
• Formula: C₉H₁₈NO₃+
• SMILES: O(C(=O)CCOCC[NH+]1CC1)CC
• InChI: InChI=1/C9H17NO3/c1-2-13-9(11)3-7-12-8-6-10-4-5-10/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=28.6485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.247 g/mol
• logS: -0.37282
• SlogP: -1.1453
• Reactive groups: 1

Topological Properties

• Globularity: 0.0388414
• Sterimol/B1: 2.62922
• Sterimol/B2: 2.77488
• Sterimol/B3: 2.95416
• Sterimol/B4: 4.92754
• Sterimol/L: 15.1392

Surface and Volume Properties

• Accessible surface: 451.243
• Positive charged surface: 392.914
• Negative charged surface: 58.329
• Volume: 201.875
• Hydrophobic surface: 361.139
• Hydrophilic surface: 90.104

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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