MMsINC Database Search


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MMsINC code: MMs03483192

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

O(C)c1cc(N=O)ccc1O

InChI:

InChI=1/C7H7NO3/c1-11-7-4-5(8-10)2-3-6(7)9/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4214 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -1.53025	SlogP: 1.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0275147	Sterimol/B1: 2.33603	Sterimol/B2: 2.41076	Sterimol/B3: 3.95944
Sterimol/B4: 5.01138	Sterimol/L: 10.028

Surface and Volume Properties
Accessible surface: 321.737	Positive charged surface: 183.296	Negative charged surface: 138.441	Volume: 137.25
Hydrophobic surface: 255.374	Hydrophilic surface: 66.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.