MMsINC Database Search


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MMsINC code: MMs03480190

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1c(cccc1O)C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0861 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.80711	SlogP: 0.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0217075	Sterimol/B1: 2.35851	Sterimol/B2: 2.39087	Sterimol/B3: 3.93741
Sterimol/B4: 4.45546	Sterimol/L: 11.1523

Surface and Volume Properties
Accessible surface: 350.35	Positive charged surface: 241.119	Negative charged surface: 109.232	Volume: 152.375
Hydrophobic surface: 217.531	Hydrophilic surface: 132.819

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.