MMsINC Database Search


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MMsINC code: MMs03216235

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccc(cc1)C

InChI:

InChI=1/C14H13NO2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0599 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.70897	SlogP: 2.10212	Reactive groups: 0

Topological Properties
Globularity: 0.0249626	Sterimol/B1: 2.59345	Sterimol/B2: 2.61726	Sterimol/B3: 4.13877
Sterimol/B4: 5.04457	Sterimol/L: 13.6873

Surface and Volume Properties
Accessible surface: 447.37	Positive charged surface: 232.101	Negative charged surface: 215.269	Volume: 224.125
Hydrophobic surface: 366.731	Hydrophilic surface: 80.639

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

search links for this molecule:

Parent related molecule:

MMs03216234
PUBCHEM-ZINC05160660