ASINEX-ZINC01673860

MMsINC code: MMs00255678

• Type: Ionized
• Formula: C₇H₈NO₂-
• SMILES: O=C([O-])CCn1cccc1
• InChI: InChI=1/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-1.42947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.146 g/mol
• logS: 0.13968
• SlogP: -0.1055
• Reactive groups: 0

Topological Properties

• Globularity: 0.108831
• Sterimol/B1: 2.7853
• Sterimol/B2: 2.88712
• Sterimol/B3: 3.05864
• Sterimol/B4: 4.30428
• Sterimol/L: 10.747

Surface and Volume Properties

• Accessible surface: 323.614
• Positive charged surface: 164.683
• Negative charged surface: 158.931
• Volume: 135.75
• Hydrophobic surface: 189.612
• Hydrophilic surface: 134.002

Pharmacophoric Properties

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