MMsINC Database Search


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

MMsINC code: MMs02874951

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(Cc1cc(ccc1)-c1cc(NC)ccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-17-14-7-3-6-13(10-14)12-5-2-4-11(8-12)9-15(18)16(19)20/h2-8,10,17H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1254 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.23039	SlogP: 1.25677	Reactive groups: 0

Topological Properties
Globularity: 0.0884214	Sterimol/B1: 3.12606	Sterimol/B2: 4.3226	Sterimol/B3: 4.61625
Sterimol/B4: 4.72944	Sterimol/L: 16.0864

Surface and Volume Properties
Accessible surface: 512.579	Positive charged surface: 299.645	Negative charged surface: 208.122	Volume: 261.875
Hydrophobic surface: 362.36	Hydrophilic surface: 150.219

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:

MMs02874950
PUBCHEM-ZINC02135634