MMsINC Database Search


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MMsINC code: MMs00239013

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

o1c2cc(n(c2cc1C)CC)C(OCC)=O

InChI:

InChI=1/C12H15NO3/c1-4-13-9-6-8(3)16-11(9)7-10(13)12(14)15-5-2/h6-7H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8716 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.6387	SlogP: 3.00572	Reactive groups: 0

Topological Properties
Globularity: 0.0394653	Sterimol/B1: 2.14146	Sterimol/B2: 2.40491	Sterimol/B3: 3.65866
Sterimol/B4: 6.64404	Sterimol/L: 14.7329

Surface and Volume Properties
Accessible surface: 449.489	Positive charged surface: 290.199	Negative charged surface: 159.29	Volume: 219.75
Hydrophobic surface: 355.584	Hydrophilic surface: 93.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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.