MMsINC Database Search


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MMsINC code: MMs00490637

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OC(C[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C8H9NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8592 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.91661	SlogP: 1.0922	Reactive groups: 1

Topological Properties
Globularity: 0.0959428	Sterimol/B1: 2.61328	Sterimol/B2: 3.425	Sterimol/B3: 3.58453
Sterimol/B4: 3.6647	Sterimol/L: 11.4231

Surface and Volume Properties
Accessible surface: 346.756	Positive charged surface: 162.191	Negative charged surface: 184.565	Volume: 151.75
Hydrophobic surface: 229.169	Hydrophilic surface: 117.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.