MMsINC Database Search


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MMsINC code: MMs00566924

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1c2c(OCC1)ccc(C(=O)C(C)C)c2N

InChI:

InChI=1/C12H15NO3/c1-7(2)11(14)8-3-4-9-12(10(8)13)16-6-5-15-9/h3-4,7H,5-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.965 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.07117	SlogP: 1.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0599584	Sterimol/B1: 2.13872	Sterimol/B2: 3.55116	Sterimol/B3: 4.43646
Sterimol/B4: 5.07402	Sterimol/L: 13.3488

Surface and Volume Properties
Accessible surface: 424.965	Positive charged surface: 315.066	Negative charged surface: 109.899	Volume: 212.25
Hydrophobic surface: 305.287	Hydrophilic surface: 119.678

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.