MMsINC Database Search


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MMsINC code: MMs02791455

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5631 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -4.20095	SlogP: 1.21427	Reactive groups: 0

Topological Properties
Globularity: 0.0435787	Sterimol/B1: 2.48209	Sterimol/B2: 2.99783	Sterimol/B3: 3.6384
Sterimol/B4: 5.80679	Sterimol/L: 15.7782

Surface and Volume Properties
Accessible surface: 476.868	Positive charged surface: 256.898	Negative charged surface: 214.849	Volume: 245.625
Hydrophobic surface: 307.328	Hydrophilic surface: 169.54

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

search links for this molecule:

Parent related molecule:

MMs02791454
PUBCHEM-ZINC01256871