NCID-ZINC01574412

MMsINC code: MMs02233598

• Type: Neutral
• Formula: C₈H₁₁NO₂
• SMILES: OC(=O)CCCc1[nH]ccc1
• InChI: InChI=1/C8H11NO2/c10-8(11)5-1-3-7-4-2-6-9-7/h2,4,6,9H,1,3,5H2,(H,10,11)

Potential Energy
Epot(MMFF94)=2.41812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.181 g/mol
• logS: -0.09558
• SlogP: 1.42197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0968063
• Sterimol/B1: 2.71676
• Sterimol/B2: 3.10767
• Sterimol/B3: 3.60041
• Sterimol/B4: 4.11566
• Sterimol/L: 12.355

Surface and Volume Properties

• Accessible surface: 358.507
• Positive charged surface: 229.994
• Negative charged surface: 128.513
• Volume: 153.125
• Hydrophobic surface: 206.405
• Hydrophilic surface: 152.102

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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