MMsINC Database Search


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

MMsINC code: MMs02580468

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\CCC(O)=O)/C=C1c1ccccc1

InChI:

InChI=1/C19H17NO3/c1-13-7-8-17-15(11-13)16(20-10-9-19(21)22)12-18(23-17)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,22)/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.292 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.99494	SlogP: 3.69232	Reactive groups: 0

Topological Properties
Globularity: 0.0283585	Sterimol/B1: 2.54614	Sterimol/B2: 3.52046	Sterimol/B3: 5.55882
Sterimol/B4: 8.28428	Sterimol/L: 14.9657

Surface and Volume Properties
Accessible surface: 575.039	Positive charged surface: 338.085	Negative charged surface: 236.954	Volume: 301.875
Hydrophobic surface: 465.091	Hydrophilic surface: 109.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02580469
OTAVA-ZINC02887190