MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03226954

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1CC(Oc2ccc(NC(=O)C)cc2)C(=CC1)C

InChI:

InChI=1/C14H17NO3/c1-10-7-8-17-9-14(10)18-13-5-3-12(4-6-13)15-11(2)16/h3-7,14H,8-9H2,1-2H3,(H,15,16)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.81 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.45896	SlogP: 2.3689	Reactive groups: 0

Topological Properties
Globularity: 0.0705362	Sterimol/B1: 2.22374	Sterimol/B2: 2.39657	Sterimol/B3: 4.52994
Sterimol/B4: 5.71311	Sterimol/L: 15.1871

Surface and Volume Properties
Accessible surface: 483.078	Positive charged surface: 320.81	Negative charged surface: 162.268	Volume: 245.125
Hydrophobic surface: 382.184	Hydrophilic surface: 100.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.