MMsINC Database Search


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MMsINC code: MMs03287544

Type: Ionized
Formula: C₁₆H₁₄NO₂-

SMILES:

O=C([O-])C(Nc1ccccc1C=C)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-2-12-8-6-7-11-14(12)17-15(16(18)19)13-9-4-3-5-10-13/h2-11,15,17H,1H2,(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)=100.434 kcal/mol

Physical Properties
Molecular Weight: 252.293 g/mol	logS: -3.98877	SlogP: 2.3282	Reactive groups: 0

Topological Properties
Globularity: 0.124252	Sterimol/B1: 2.46755	Sterimol/B2: 3.61356	Sterimol/B3: 4.73779
Sterimol/B4: 8.30253	Sterimol/L: 13.9645

Surface and Volume Properties
Accessible surface: 493.1	Positive charged surface: 247.301	Negative charged surface: 245.799	Volume: 257.25
Hydrophobic surface: 384.726	Hydrophilic surface: 108.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03287543
PUBCHEM-ZINC05498662