ASINEX-ZINC04974329

MMsINC code: MMs00419490

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: O1CCCC1CCC(O)=O
• InChI: InChI=1/C7H12O3/c8-7(9)4-3-6-2-1-5-10-6/h6H,1-5H2,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=7.95119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.36509
• SlogP: 1.0302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983738
• Sterimol/B1: 2.54333
• Sterimol/B2: 3.09555
• Sterimol/B3: 3.59377
• Sterimol/B4: 3.60338
• Sterimol/L: 11.6641

Surface and Volume Properties

• Accessible surface: 335.941
• Positive charged surface: 253.219
• Negative charged surface: 82.7221
• Volume: 142.125
• Hydrophobic surface: 229.188
• Hydrophilic surface: 106.753

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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