MMsINC Database Search


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MMsINC code: MMs02344311

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(C)c([N+](=O)[O-])cc1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9766 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -3.67976	SlogP: 2.90632	Reactive groups: 0

Topological Properties
Globularity: 0.119413	Sterimol/B1: 3.46413	Sterimol/B2: 3.59318	Sterimol/B3: 3.65276
Sterimol/B4: 5.46187	Sterimol/L: 10.8699

Surface and Volume Properties
Accessible surface: 401.927	Positive charged surface: 218.979	Negative charged surface: 182.948	Volume: 203
Hydrophobic surface: 246.064	Hydrophilic surface: 155.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.