MMsINC Database Search


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MMsINC code: MMs00122012

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C

InChI:

InChI=1/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8631 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.5642	SlogP: 1.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0837794	Sterimol/B1: 2.09586	Sterimol/B2: 3.61441	Sterimol/B3: 3.62285
Sterimol/B4: 4.18325	Sterimol/L: 13.5466

Surface and Volume Properties
Accessible surface: 394.752	Positive charged surface: 190.289	Negative charged surface: 204.463	Volume: 174.625
Hydrophobic surface: 261.334	Hydrophilic surface: 133.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.