MMsINC Database Search


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MMsINC code: MMs03343843

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O1C=CC(=O)CC1c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H9NO4/c13-10-5-6-16-11(7-10)8-1-3-9(4-2-8)12(14)15/h1-6,11H,7H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0121 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -2.80421	SlogP: 2.2345	Reactive groups: 1

Topological Properties
Globularity: 0.0784444	Sterimol/B1: 2.40825	Sterimol/B2: 2.49019	Sterimol/B3: 3.83325
Sterimol/B4: 4.76755	Sterimol/L: 13.4857

Surface and Volume Properties
Accessible surface: 402.222	Positive charged surface: 174.21	Negative charged surface: 228.012	Volume: 190.75
Hydrophobic surface: 265.846	Hydrophilic surface: 136.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.