NCID-ZINC01721206

MMsINC code: MMs02346060

• Type: Ionized
• Formula: C₇H₁₂NO₃-
• SMILES: O=C(N)C(CC)(CC)C(=O)[O-]
• InChI: InChI=1/C7H13NO3/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H2,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-1.00657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.177 g/mol
• logS: -1.44129
• SlogP: -0.972
• Reactive groups: 0

Topological Properties

• Globularity: 0.331542
• Sterimol/B1: 3.13256
• Sterimol/B2: 3.77315
• Sterimol/B3: 4.0705
• Sterimol/B4: 4.82556
• Sterimol/L: 9.80751

Surface and Volume Properties

• Accessible surface: 334.997
• Positive charged surface: 200.851
• Negative charged surface: 134.146
• Volume: 148.875
• Hydrophobic surface: 161.459
• Hydrophilic surface: 173.538

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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