MMsINC Database Search


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MMsINC code: MMs00005979

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N

InChI:

InChI=1/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/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)=44.0215 kcal/mol

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

Topological Properties
Globularity: 0.0203784	Sterimol/B1: 2.37461	Sterimol/B2: 2.37466	Sterimol/B3: 2.40593
Sterimol/B4: 7.08011	Sterimol/L: 11.1759

Surface and Volume Properties
Accessible surface: 379.328	Positive charged surface: 276.806	Negative charged surface: 102.522	Volume: 169.875
Hydrophobic surface: 253.727	Hydrophilic surface: 125.601

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.