MMsINC Database Search


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

MMsINC code: MMs02791454

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)Cc1ccc(cc1)-c1cc(NC=O)ccc1

InChI:

InChI=1/C15H13NO3/c17-10-16-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(18)19/h1-7,9-10H,8H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7281 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.9405	SlogP: 2.54897	Reactive groups: 0

Topological Properties
Globularity: 0.0339803	Sterimol/B1: 2.48014	Sterimol/B2: 2.77122	Sterimol/B3: 3.41868
Sterimol/B4: 5.82712	Sterimol/L: 15.7122

Surface and Volume Properties
Accessible surface: 480.192	Positive charged surface: 278.027	Negative charged surface: 191.094	Volume: 244.5
Hydrophobic surface: 302.816	Hydrophilic surface: 177.376

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

MMs02791455
PUBCHEM-ZINC01256871