ACROSORGANICS-ZINC01718820

MMsINC code: MMs00011612

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O=C(N)CCC(=O)[O-]
• InChI: InChI=1/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-5.51934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: 0.11077
• SlogP: -1.9982
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559419
• Sterimol/B1: 2.36982
• Sterimol/B2: 2.37038
• Sterimol/B3: 3.07021
• Sterimol/B4: 3.81722
• Sterimol/L: 10.0305

Surface and Volume Properties

• Accessible surface: 274.583
• Positive charged surface: 157.719
• Negative charged surface: 116.864
• Volume: 101.625
• Hydrophobic surface: 66.9041
• Hydrophilic surface: 207.6789

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