NCID-ZINC01666128

MMsINC code: MMs02302287

• Type: Neutral
• Formula: C₇H₇NO₄
• SMILES: Oc1cc(N)cc(O)c1C(O)=O
• InChI: InChI=1/C7H7NO4/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,9-10H,8H2,(H,11,12)

Potential Energy
Epot(MMFF94)=45.2933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.136 g/mol
• logS: -0.35126
• SlogP: 0.3782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451319
• Sterimol/B1: 2.85709
• Sterimol/B2: 2.8644
• Sterimol/B3: 2.93154
• Sterimol/B4: 5.37502
• Sterimol/L: 10.5801

Surface and Volume Properties

• Accessible surface: 335.112
• Positive charged surface: 201.902
• Negative charged surface: 133.21
• Volume: 141.5
• Hydrophobic surface: 95.3986
• Hydrophilic surface: 239.7134

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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