NCID-ZINC01577255

MMsINC code: MMs02235537

• Type: Neutral
• Formula: C₈H₁₅NO₄
• SMILES: O(C(=O)CCNCCC(OC)=O)C
• InChI: InChI=1/C8H15NO4/c1-12-7(10)3-5-9-6-4-8(11)13-2/h9H,3-6H2,1-2H3

Potential Energy
Epot(MMFF94)=4.37164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.211 g/mol
• logS: 0.06234
• SlogP: -0.2978
• Reactive groups: 1

Topological Properties

• Globularity: 0.0216702
• Sterimol/B1: 2.42667
• Sterimol/B2: 2.5289
• Sterimol/B3: 2.64074
• Sterimol/B4: 3.34516
• Sterimol/L: 16.905

Surface and Volume Properties

• Accessible surface: 438.743
• Positive charged surface: 359.353
• Negative charged surface: 79.3895
• Volume: 185.75
• Hydrophobic surface: 333.226
• Hydrophilic surface: 105.517

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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