PUBCHEM-ZINC06091589

MMsINC code: MMs03537617

• Type: Neutral
• Formula: C₆H₅NO₄
• SMILES: OC(=O)c1cc[nH]c1C(O)=O
• InChI: InChI=1/C6H5NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=11.6592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.109 g/mol
• logS: 0.08018
• SlogP: 0.4111
• Reactive groups: 0

Topological Properties

• Globularity: 2.81828e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09907
• Sterimol/B3: 3.34422
• Sterimol/B4: 5.3968
• Sterimol/L: 9.5033

Surface and Volume Properties

• Accessible surface: 309.415
• Positive charged surface: 169.276
• Negative charged surface: 140.139
• Volume: 125.125
• Hydrophobic surface: 70.2327
• Hydrophilic surface: 239.1823

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