MMsINC Database Search


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MMsINC code: MMs02791491

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C([O-])CCc1cc(ccc1)-c1cc(NC=O)ccc1

InChI:

InChI=1/C16H15NO3/c18-11-17-15-6-2-5-14(10-15)13-4-1-3-12(9-13)7-8-16(19)20/h1-6,9-11H,7-8H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0209 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.08287	SlogP: 1.60437	Reactive groups: 0

Topological Properties
Globularity: 0.109741	Sterimol/B1: 2.55431	Sterimol/B2: 2.80777	Sterimol/B3: 5.21217
Sterimol/B4: 6.43167	Sterimol/L: 15.9015

Surface and Volume Properties
Accessible surface: 511.564	Positive charged surface: 287.089	Negative charged surface: 220.164	Volume: 261.875
Hydrophobic surface: 329.694	Hydrophilic surface: 181.87

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:

MMs02791490
PUBCHEM-ZINC01256962