MMsINC Database Search


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MMsINC code: MMs00009372

Type: Neutral
Formula: C₆H₅NO₃

SMILES:

Oc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3562 kcal/mol

Physical Properties
Molecular Weight: 139.11 g/mol	logS: -1.81316	SlogP: 1.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0103116	Sterimol/B1: 2.13484	Sterimol/B2: 2.24315	Sterimol/B3: 2.54025
Sterimol/B4: 5.24473	Sterimol/L: 9.26063

Surface and Volume Properties
Accessible surface: 298.19	Positive charged surface: 127.715	Negative charged surface: 170.476	Volume: 117.75
Hydrophobic surface: 163.126	Hydrophilic surface: 135.064

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.