MMsINC Database Search


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MMsINC code: MMs00048769

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

O(C(=O)c1cc[n+]([O-])cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5569 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.84176	SlogP: 0.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0129249	Sterimol/B1: 2.37446	Sterimol/B2: 2.37565	Sterimol/B3: 3.55575
Sterimol/B4: 4.00549	Sterimol/L: 11.7089

Surface and Volume Properties
Accessible surface: 330.066	Positive charged surface: 182.791	Negative charged surface: 147.275	Volume: 138.5
Hydrophobic surface: 246.43	Hydrophilic surface: 83.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.