MMsINC Database Search


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

MMsINC code: MMs02692352

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O1C(C(=CC(C(OC)=O)=C1C)C)c1cccnc1

InChI:

InChI=1/C14H15NO3/c1-9-7-12(14(16)17-3)10(2)18-13(9)11-5-4-6-15-8-11/h4-8,13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4918 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -1.78926	SlogP: 2.6417	Reactive groups: 0

Topological Properties
Globularity: 0.234495	Sterimol/B1: 2.12869	Sterimol/B2: 3.81228	Sterimol/B3: 4.44573
Sterimol/B4: 7.28258	Sterimol/L: 13.0263

Surface and Volume Properties
Accessible surface: 462.157	Positive charged surface: 320.992	Negative charged surface: 141.165	Volume: 239.875
Hydrophobic surface: 401.583	Hydrophilic surface: 60.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.