ACROSORGANICS-ZINC01532805

MMsINC code: MMs00009094

• Type: Ionized
• Formula: C₄H₇O₃-
• SMILES: OCCCC(=O)[O-]
• InChI: InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=3.30017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.097 g/mol
• logS: 0.27202
• SlogP: -1.4912
• Reactive groups: 0

Topological Properties

• Globularity: 0.108095
• Sterimol/B1: 2.43915
• Sterimol/B2: 2.60419
• Sterimol/B3: 3.00841
• Sterimol/B4: 3.09416
• Sterimol/L: 9.60816

Surface and Volume Properties

• Accessible surface: 264.277
• Positive charged surface: 162.397
• Negative charged surface: 101.88
• Volume: 95.125
• Hydrophobic surface: 116.689
• Hydrophilic surface: 147.588

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