MMsINC Database Search


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MMsINC code: MMs02933724

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC=1CC(CC(=O)C=1\C=N\CCOC)c1ccccc1

InChI:

InChI=1/C16H19NO3/c1-20-8-7-17-11-14-15(18)9-13(10-16(14)19)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3/b17-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10482e+08 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -1.99795	SlogP: 2.6624	Reactive groups: 1

Topological Properties
Globularity: 0.0549992	Sterimol/B1: 2.38766	Sterimol/B2: 3.17894	Sterimol/B3: 3.35554
Sterimol/B4: 6.88917	Sterimol/L: 17.0913

Surface and Volume Properties
Accessible surface: 542.247	Positive charged surface: 384.209	Negative charged surface: 158.038	Volume: 275.75
Hydrophobic surface: 448.058	Hydrophilic surface: 94.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.