MMsINC Database Search


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MMsINC code: MMs03230972

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H16N2O3/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H2,17,18,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9125 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -3.51385	SlogP: 1.16927	Reactive groups: 0

Topological Properties
Globularity: 0.118907	Sterimol/B1: 2.52597	Sterimol/B2: 3.38622	Sterimol/B3: 3.61847
Sterimol/B4: 9.0652	Sterimol/L: 13.4929

Surface and Volume Properties
Accessible surface: 511.343	Positive charged surface: 280.292	Negative charged surface: 231.051	Volume: 274.125
Hydrophobic surface: 387.323	Hydrophilic surface: 124.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03230971
PUBCHEM-ZINC05279134