MMsINC Database Search


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MMsINC code: MMs02865151

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1ccccc1C(=O)NOC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1541 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.69651	SlogP: 0.6001	Reactive groups: 0

Topological Properties
Globularity: 0.00918002	Sterimol/B1: 2.33967	Sterimol/B2: 2.40741	Sterimol/B3: 4.11104
Sterimol/B4: 4.31598	Sterimol/L: 13.209

Surface and Volume Properties
Accessible surface: 388.246	Positive charged surface: 211.615	Negative charged surface: 176.631	Volume: 171.625
Hydrophobic surface: 258.282	Hydrophilic surface: 129.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.