MMsINC Database Search


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MMsINC code: MMs01295105

Type: Neutral
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C([O-])c1ccccc1N(Cc1ccccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8254 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.48609	SlogP: 1.8696	Reactive groups: 0

Topological Properties
Globularity: 0.207071	Sterimol/B1: 2.27102	Sterimol/B2: 2.61803	Sterimol/B3: 5.78119
Sterimol/B4: 6.99084	Sterimol/L: 12.8019

Surface and Volume Properties
Accessible surface: 477.166	Positive charged surface: 244.364	Negative charged surface: 232.802	Volume: 261.5
Hydrophobic surface: 376.295	Hydrophilic surface: 100.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01295106
ENAMINE-ZINC03173891