MMsINC Database Search


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MMsINC code: MMs03098751

Type: Ionized
Formula: C₁₆H₁₄NO₂-

SMILES:

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

InChI:

InChI=1/C16H15NO2/c17-15(16(18)19)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,17H2,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1377 kcal/mol

Physical Properties
Molecular Weight: 252.293 g/mol	logS: -3.5894	SlogP: 1.01279	Reactive groups: 0

Topological Properties
Globularity: 0.215233	Sterimol/B1: 2.3648	Sterimol/B2: 3.50521	Sterimol/B3: 3.72792
Sterimol/B4: 9.06297	Sterimol/L: 11.6415

Surface and Volume Properties
Accessible surface: 482.571	Positive charged surface: 263.878	Negative charged surface: 218.693	Volume: 256.375
Hydrophobic surface: 348.947	Hydrophilic surface: 133.624

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:

MMs03098750
PUBCHEM-ZINC04202378