MMsINC Database Search


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MMsINC code: MMs02878476

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

OCc1ccc(cc1[N+](=O)[O-])CO

InChI:

InChI=1/C8H9NO4/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,10-11H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3003 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: -1.71715	SlogP: 1.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0386855	Sterimol/B1: 2.14333	Sterimol/B2: 2.46932	Sterimol/B3: 2.97779
Sterimol/B4: 6.50065	Sterimol/L: 11.301

Surface and Volume Properties
Accessible surface: 357.601	Positive charged surface: 204.397	Negative charged surface: 153.204	Volume: 158.125
Hydrophobic surface: 168.773	Hydrophilic surface: 188.828

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: no related molecules available.