MMsINC Database Search


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

MMsINC code: MMs03240963

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)\C=C\Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO3/c1-20-13-8-6-12(7-9-13)10-11-17-15-5-3-2-4-14(15)16(18)19/h2-11,17H,1H3,(H,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3379 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.24159	SlogP: 3.4762	Reactive groups: 0

Topological Properties
Globularity: 0.00354658	Sterimol/B1: 2.35897	Sterimol/B2: 2.389	Sterimol/B3: 3.729
Sterimol/B4: 5.91327	Sterimol/L: 16.4189

Surface and Volume Properties
Accessible surface: 520.979	Positive charged surface: 305.682	Negative charged surface: 215.297	Volume: 261.5
Hydrophobic surface: 416.473	Hydrophilic surface: 104.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03240964
PUBCHEM-ZINC05329834