MMsINC Database Search


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

MMsINC code: MMs01569840

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C)c1cc(C(OCc2cc(ccc2)C#N)=O)c(O)cc1

InChI:

InChI=1/C16H13NO4/c1-20-13-5-6-15(18)14(8-13)16(19)21-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3392 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.57387	SlogP: 2.89588	Reactive groups: 0

Topological Properties
Globularity: 0.080631	Sterimol/B1: 2.57215	Sterimol/B2: 3.93902	Sterimol/B3: 4.9978
Sterimol/B4: 7.79316	Sterimol/L: 14.383

Surface and Volume Properties
Accessible surface: 537.672	Positive charged surface: 330.36	Negative charged surface: 207.311	Volume: 267.125
Hydrophobic surface: 369.207	Hydrophilic surface: 168.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.