NCID-ZINC01565824

MMsINC code: MMs02227296

• Type: Neutral
• Formula: C₇H₉NO₃
• SMILES: OC(=O)C=1CCCC=1C(=O)N
• InChI: InChI=1/C7H9NO3/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H2,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=3.15223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.153 g/mol
• logS: -0.81784
• SlogP: 0.0368
• Reactive groups: 0

Topological Properties

• Globularity: 0.127267
• Sterimol/B1: 2.30642
• Sterimol/B2: 2.92696
• Sterimol/B3: 2.93203
• Sterimol/B4: 6.89673
• Sterimol/L: 9.01321

Surface and Volume Properties

• Accessible surface: 328.325
• Positive charged surface: 211.097
• Negative charged surface: 117.228
• Volume: 141.5
• Hydrophobic surface: 142.285
• Hydrophilic surface: 186.04

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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