OAKWOOD-ZINC04312754

MMsINC code: MMs02553016

• Type: Ionized
• Formula: C₆H₁₀NO₃-
• SMILES: O=C(NCC(C)C)C(=O)[O-]
• InChI: InChI=1/C6H11NO3/c1-4(2)3-7-5(8)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=38.6336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -0.75015
• SlogP: -1.4915
• Reactive groups: 0

Topological Properties

• Globularity: 0.131729
• Sterimol/B1: 3.01448
• Sterimol/B2: 3.10725
• Sterimol/B3: 3.18019
• Sterimol/B4: 3.89942
• Sterimol/L: 11.1163

Surface and Volume Properties

• Accessible surface: 329.357
• Positive charged surface: 196.753
• Negative charged surface: 132.604
• Volume: 138
• Hydrophobic surface: 149.809
• Hydrophilic surface: 179.548

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