MMsINC Database Search


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MMsINC code: MMs00010533

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1cc([N+](=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7137 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -1.97363	SlogP: 1.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0390894	Sterimol/B1: 2.27033	Sterimol/B2: 2.50065	Sterimol/B3: 3.17609
Sterimol/B4: 5.59829	Sterimol/L: 9.28897

Surface and Volume Properties
Accessible surface: 318.142	Positive charged surface: 151.631	Negative charged surface: 166.511	Volume: 132.5
Hydrophobic surface: 191.76	Hydrophilic surface: 126.382

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.