SIAL-ZINC00403346

MMsINC code: MMs03912688

• Type: Neutral
• Formula: C₇H₁₀O₃
• SMILES: O=C1CCCC1CC(O)=O
• InChI: InChI=1/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=10.3005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.154 g/mol
• logS: 0.00957
• SlogP: 0.8303
• Reactive groups: 0

Topological Properties

• Globularity: 0.13261
• Sterimol/B1: 2.88232
• Sterimol/B2: 3.12905
• Sterimol/B3: 3.25725
• Sterimol/B4: 4.08181
• Sterimol/L: 10.3614

Surface and Volume Properties

• Accessible surface: 314.41
• Positive charged surface: 213.014
• Negative charged surface: 101.397
• Volume: 133.75
• Hydrophobic surface: 192.579
• Hydrophilic surface: 121.831

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