MMsINC Database Search


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MMsINC code: MMs00014501

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OCc1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6199 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.1066	SlogP: 1.66192	Reactive groups: 0

Topological Properties
Globularity: 0.0434589	Sterimol/B1: 1.969	Sterimol/B2: 2.39552	Sterimol/B3: 2.50241
Sterimol/B4: 6.83667	Sterimol/L: 11.0106

Surface and Volume Properties
Accessible surface: 334.727	Positive charged surface: 174.453	Negative charged surface: 160.274	Volume: 151.25
Hydrophobic surface: 207.43	Hydrophilic surface: 127.297

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.