MMsINC Database Search


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MMsINC code: MMs01227854

Type: Neutral
Formula: C₁₉H₁₄NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H15NO3/c21-18(20-17-11-4-3-10-16(17)19(22)23)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7665 kcal/mol

Physical Properties
Molecular Weight: 304.325 g/mol	logS: -5.52407	SlogP: 2.38447	Reactive groups: 0

Topological Properties
Globularity: 0.118754	Sterimol/B1: 2.42949	Sterimol/B2: 3.10098	Sterimol/B3: 4.77197
Sterimol/B4: 7.30336	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 524.281	Positive charged surface: 257.919	Negative charged surface: 256.923	Volume: 292.25
Hydrophobic surface: 422.971	Hydrophilic surface: 101.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Ions/Tautomers related molecules

MMs01227855
ENAMINE-ZINC00264412