MMsINC Database Search


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

MMsINC code: MMs02137699

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O(C)c1cc2c(N(CC)C(=CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C14H15NO4/c1-4-15-11-6-5-9(18-2)7-10(11)13(16)8-12(15)14(17)19-3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5893 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -3.12317	SlogP: 1.7747	Reactive groups: 1

Topological Properties
Globularity: 0.0310481	Sterimol/B1: 2.11836	Sterimol/B2: 2.52093	Sterimol/B3: 3.54476
Sterimol/B4: 7.66892	Sterimol/L: 15.6895

Surface and Volume Properties
Accessible surface: 473.864	Positive charged surface: 344.504	Negative charged surface: 129.36	Volume: 243.875
Hydrophobic surface: 368.929	Hydrophilic surface: 104.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.