MMsINC Database Search


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MMsINC code: MMs02904432

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])CO

InChI:

InChI=1/C8H9NO4/c1-13-8-3-2-6(5-10)4-7(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)=57.4839 kcal/mol

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

Topological Properties
Globularity: 0.0386227	Sterimol/B1: 2.39566	Sterimol/B2: 2.7448	Sterimol/B3: 2.90382
Sterimol/B4: 6.26903	Sterimol/L: 11.7325

Surface and Volume Properties
Accessible surface: 369.02	Positive charged surface: 226.898	Negative charged surface: 142.122	Volume: 161.75
Hydrophobic surface: 224.191	Hydrophilic surface: 144.829

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.