ACROSORGANICS-ZINC02560637

MMsINC code: MMs00014351

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])C(CC=C)C
• InChI: InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=9.96333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -0.93557
• SlogP: -0.0515
• Reactive groups: 0

Topological Properties

• Globularity: 0.201054
• Sterimol/B1: 2.04701
• Sterimol/B2: 2.85953
• Sterimol/B3: 3.18538
• Sterimol/B4: 4.7737
• Sterimol/L: 10.0473

Surface and Volume Properties

• Accessible surface: 296.894
• Positive charged surface: 164.632
• Negative charged surface: 132.262
• Volume: 120.375
• Hydrophobic surface: 152.222
• Hydrophilic surface: 144.672

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1