MMsINC Database Search


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

MMsINC code: MMs03077177

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1[nH]cc(C)c1CCC(O)=O

InChI:

InChI=1/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5736 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.66208	SlogP: 2.83299	Reactive groups: 0

Topological Properties
Globularity: 0.0792992	Sterimol/B1: 2.85186	Sterimol/B2: 3.59796	Sterimol/B3: 3.79816
Sterimol/B4: 7.57927	Sterimol/L: 14.4541

Surface and Volume Properties
Accessible surface: 529.203	Positive charged surface: 312.481	Negative charged surface: 216.722	Volume: 280.125
Hydrophobic surface: 334.216	Hydrophilic surface: 194.987

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03077178
PUBCHEM-ZINC03815485