MMsINC Database Search


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MMsINC code: MMs00630272

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)N(C)C

InChI:

InChI=1/C11H15NO3/c1-12(2)11(13)8-6-5-7-9(14-3)10(8)15-4/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9846 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.52578	SlogP: 1.4056	Reactive groups: 0

Topological Properties
Globularity: 0.0763372	Sterimol/B1: 2.99881	Sterimol/B2: 3.62661	Sterimol/B3: 4.81914
Sterimol/B4: 5.1414	Sterimol/L: 12.9762

Surface and Volume Properties
Accessible surface: 423.26	Positive charged surface: 350.723	Negative charged surface: 72.5374	Volume: 209.75
Hydrophobic surface: 384.305	Hydrophilic surface: 38.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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.