MMsINC Database Search


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MMsINC code: MMs03372457

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])CCc1cc(ccc1)-c1ccccc1N

InChI:

InChI=1/C15H15NO2/c16-14-7-2-1-6-13(14)12-5-3-4-11(10-12)8-9-15(17)18/h1-7,10H,8-9,16H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4551 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.70538	SlogP: 1.61827	Reactive groups: 0

Topological Properties
Globularity: 0.0928336	Sterimol/B1: 2.41895	Sterimol/B2: 2.67241	Sterimol/B3: 4.15309
Sterimol/B4: 6.6053	Sterimol/L: 14.9728

Surface and Volume Properties
Accessible surface: 479.154	Positive charged surface: 270.585	Negative charged surface: 206.054	Volume: 243
Hydrophobic surface: 333.496	Hydrophilic surface: 145.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs03372456
PUBCHEM-ZINC05757209