NCID-ZINC04202314

MMsINC code: MMs02383007

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: OC1CCCCC1C(=O)[O-]
• InChI: InChI=1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-1.89289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.67014
• SlogP: -0.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.187512
• Sterimol/B1: 2.65198
• Sterimol/B2: 2.87652
• Sterimol/B3: 3.15044
• Sterimol/B4: 4.87008
• Sterimol/L: 9.30942

Surface and Volume Properties

• Accessible surface: 306.863
• Positive charged surface: 201.882
• Negative charged surface: 104.981
• Volume: 134.5
• Hydrophobic surface: 196.5
• Hydrophilic surface: 110.363

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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