APOLLO-ZINC00085812

MMsINC code: MMs00042513

• Type: Neutral
• Formula: C₉H₅NO₄
• SMILES: O=C1CC(=O)c2c1c([N+](=O)[O-])ccc2
• InChI: InChI=1/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2

Potential Energy
Epot(MMFF94)=48.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.142 g/mol
• logS: -2.81569
• SlogP: 1.3639
• Reactive groups: 0

Topological Properties

• Globularity: 0.0202402
• Sterimol/B1: 2.3773
• Sterimol/B2: 2.38082
• Sterimol/B3: 2.75728
• Sterimol/B4: 6.49937
• Sterimol/L: 9.37412

Surface and Volume Properties

• Accessible surface: 337.768
• Positive charged surface: 148.99
• Negative charged surface: 188.779
• Volume: 155.375
• Hydrophobic surface: 182.055
• Hydrophilic surface: 155.713

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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