MMsINC Database Search


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

MMsINC code: MMs02635497

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.031 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.85597	SlogP: 1.6366	Reactive groups: 0

Topological Properties
Globularity: 0.133562	Sterimol/B1: 2.04387	Sterimol/B2: 2.81371	Sterimol/B3: 5.82319
Sterimol/B4: 5.88029	Sterimol/L: 14.3013

Surface and Volume Properties
Accessible surface: 491.608	Positive charged surface: 254.829	Negative charged surface: 236.778	Volume: 259.75
Hydrophobic surface: 381.529	Hydrophilic surface: 110.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02635496
PUBCHEM-ZINC00142899