MMsINC Database Search


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MMsINC code: MMs00001912

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])C(N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8361 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.73247	SlogP: 1.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0631023	Sterimol/B1: 3.35039	Sterimol/B2: 3.46869	Sterimol/B3: 3.74009
Sterimol/B4: 3.89674	Sterimol/L: 14.6158

Surface and Volume Properties
Accessible surface: 448.957	Positive charged surface: 226.289	Negative charged surface: 218.472	Volume: 222.75
Hydrophobic surface: 314.635	Hydrophilic surface: 134.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00001911
ACDBLOCKS-ZINC04202365