MMsINC Database Search


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MMsINC code: MMs02308555

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1cc(cc([N+](=O)[O-])c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7428 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -2.28708	SlogP: 1.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0303287	Sterimol/B1: 2.09721	Sterimol/B2: 2.49932	Sterimol/B3: 3.77763
Sterimol/B4: 5.5182	Sterimol/L: 10.0087

Surface and Volume Properties
Accessible surface: 324.1	Positive charged surface: 152.236	Negative charged surface: 171.864	Volume: 134.875
Hydrophobic surface: 190.447	Hydrophilic surface: 133.653

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.