MMsINC Database Search


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MMsINC code: MMs00043903

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)N

InChI:

InChI=1/C9H11NO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1405 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.73776	SlogP: 0.8027	Reactive groups: 0

Topological Properties
Globularity: 0.063903	Sterimol/B1: 2.92379	Sterimol/B2: 3.21772	Sterimol/B3: 4.4843
Sterimol/B4: 5.37698	Sterimol/L: 11.8762

Surface and Volume Properties
Accessible surface: 383.976	Positive charged surface: 285.482	Negative charged surface: 98.4945	Volume: 172
Hydrophobic surface: 273.48	Hydrophilic surface: 110.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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.