SIAL-ZINC00404135

MMsINC code: MMs03912730

• Type: Ionized
• Formula: C₇H₉O₃-
• SMILES: O=C1CC(CCC1)C(=O)[O-]
• InChI: InChI=1/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=9.39621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.146 g/mol
• logS: -0.25088
• SlogP: -0.5044
• Reactive groups: 0

Topological Properties

• Globularity: 0.198379
• Sterimol/B1: 2.61888
• Sterimol/B2: 2.63823
• Sterimol/B3: 3.16267
• Sterimol/B4: 5.28084
• Sterimol/L: 9.42313

Surface and Volume Properties

• Accessible surface: 303.488
• Positive charged surface: 178.318
• Negative charged surface: 125.17
• Volume: 130.875
• Hydrophobic surface: 175.635
• Hydrophilic surface: 127.853

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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