MMsINC Database Search


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MMsINC code: MMs01728482

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O1C(C(N=C1C)COC)c1ccccc1

InChI:

InChI=1/C12H15NO2/c1-9-13-11(8-14-2)12(15-9)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5444 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.16022	SlogP: 2.2868	Reactive groups: 0

Topological Properties
Globularity: 0.103313	Sterimol/B1: 2.21416	Sterimol/B2: 2.99606	Sterimol/B3: 3.17037
Sterimol/B4: 8.65012	Sterimol/L: 12.1148

Surface and Volume Properties
Accessible surface: 444.987	Positive charged surface: 309.217	Negative charged surface: 135.769	Volume: 211.375
Hydrophobic surface: 407.661	Hydrophilic surface: 37.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.