MMsINC Database Search


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MMsINC code: MMs02215160

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1ccccc1C(=O)NCO

InChI:

InChI=1/C8H9NO3/c10-5-9-8(12)6-3-1-2-4-7(6)11/h1-4,10-11H,5H2,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2105 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.67202	SlogP: 0.0718	Reactive groups: 0

Topological Properties
Globularity: 0.0288692	Sterimol/B1: 2.41402	Sterimol/B2: 2.51851	Sterimol/B3: 2.72659
Sterimol/B4: 5.74373	Sterimol/L: 11.8064

Surface and Volume Properties
Accessible surface: 353.201	Positive charged surface: 221.425	Negative charged surface: 131.776	Volume: 154
Hydrophobic surface: 199.919	Hydrophilic surface: 153.282

Pharmacophoric Properties
Hydrogen bond donors: 3	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.