MMsINC Database Search


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MMsINC code: MMs02218619

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2812 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.49077	SlogP: 0.8142	Reactive groups: 0

Topological Properties
Globularity: 0.00971085	Sterimol/B1: 2.37476	Sterimol/B2: 2.37534	Sterimol/B3: 2.38842
Sterimol/B4: 4.88246	Sterimol/L: 12.6865

Surface and Volume Properties
Accessible surface: 354.203	Positive charged surface: 218.142	Negative charged surface: 136.061	Volume: 152.875
Hydrophobic surface: 221.993	Hydrophilic surface: 132.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.