MMsINC Database Search


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MMsINC code: MMs02222921

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1ccc(OC)cc1C(=O)N

InChI:

InChI=1/C9H11NO3/c1-12-6-3-4-8(13-2)7(5-6)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)=54.7491 kcal/mol

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

Topological Properties
Globularity: 0.0223234	Sterimol/B1: 2.37447	Sterimol/B2: 2.37594	Sterimol/B3: 4.08997
Sterimol/B4: 5.35013	Sterimol/L: 11.4674

Surface and Volume Properties
Accessible surface: 378.165	Positive charged surface: 286.066	Negative charged surface: 92.0985	Volume: 172.875
Hydrophobic surface: 265.557	Hydrophilic surface: 112.608

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.