MMsINC Database Search


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MMsINC code: MMs02179133

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

OC(=O)CCc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H9NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1757 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.0879	SlogP: 1.61197	Reactive groups: 0

Topological Properties
Globularity: 0.0773265	Sterimol/B1: 2.45636	Sterimol/B2: 2.72953	Sterimol/B3: 3.02068
Sterimol/B4: 6.50682	Sterimol/L: 12.152

Surface and Volume Properties
Accessible surface: 369.991	Positive charged surface: 180.308	Negative charged surface: 189.684	Volume: 170.125
Hydrophobic surface: 212.103	Hydrophilic surface: 157.888

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

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Ions/Tautomers related molecules

MMs02179134
MDPI-ZINC03845796