MMsINC Database Search


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MMsINC code: MMs02902249

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

O(C)c1cc(ccc1[N+](=O)[O-])CO

InChI:

InChI=1/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)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)=57.6201 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: -1.99651	SlogP: 1.3621	Reactive groups: 0

Topological Properties
Globularity: 0.0487803	Sterimol/B1: 2.07397	Sterimol/B2: 2.41535	Sterimol/B3: 2.83295
Sterimol/B4: 7.14402	Sterimol/L: 10.8941

Surface and Volume Properties
Accessible surface: 365.568	Positive charged surface: 223.071	Negative charged surface: 142.497	Volume: 160.375
Hydrophobic surface: 221.19	Hydrophilic surface: 144.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.