MMsINC Database Search


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MMsINC code: MMs02344307

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H9NO4/c1-2-9(11)14-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7248 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.7304	SlogP: 1.9102	Reactive groups: 0

Topological Properties
Globularity: 0.0689279	Sterimol/B1: 2.13333	Sterimol/B2: 3.48419	Sterimol/B3: 3.82837
Sterimol/B4: 5.2271	Sterimol/L: 12.2292

Surface and Volume Properties
Accessible surface: 386.772	Positive charged surface: 194.641	Negative charged surface: 192.131	Volume: 171.125
Hydrophobic surface: 267.794	Hydrophilic surface: 118.978

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.