NCID-ZINC04353792

MMsINC code: MMs02383968

• Type: Neutral
• Formula: C₁₀H₉NO₄
• SMILES: O=C(\C=C(/O)\C)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C10H9NO4/c1-7(12)5-10(13)8-3-2-4-9(6-8)11(14)15/h2-6,12H,1H3/b7-5-

Potential Energy
Epot(MMFF94)=59.5128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.185 g/mol
• logS: -2.66728
• SlogP: 2.2393
• Reactive groups: 1

Topological Properties

• Globularity: 0.00870053
• Sterimol/B1: 2.27227
• Sterimol/B2: 2.46487
• Sterimol/B3: 4.05118
• Sterimol/B4: 4.54961
• Sterimol/L: 13.8464

Surface and Volume Properties

• Accessible surface: 396.376
• Positive charged surface: 169.066
• Negative charged surface: 227.31
• Volume: 180.875
• Hydrophobic surface: 250.789
• Hydrophilic surface: 145.587

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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