MMsINC Database Search


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MMsINC code: MMs02183696

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])COC

InChI:

InChI=1/C8H9NO4/c1-13-5-6-2-3-8(10)7(4-6)9(11)12/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7006 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: -1.92936	SlogP: 1.7132	Reactive groups: 0

Topological Properties
Globularity: 0.0415353	Sterimol/B1: 2.46426	Sterimol/B2: 3.16794	Sterimol/B3: 4.45734
Sterimol/B4: 4.50254	Sterimol/L: 11.6352

Surface and Volume Properties
Accessible surface: 368.281	Positive charged surface: 222.343	Negative charged surface: 145.937	Volume: 160.125
Hydrophobic surface: 234.671	Hydrophilic surface: 133.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.