MMsINC Database Search


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MMsINC code: MMs02770059

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

o1cccc1\C=C(\C(=O)N)/c1ccccc1

InChI:

InChI=1/C13H11NO2/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H2,14,15)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3664 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.67188	SlogP: 2.3055	Reactive groups: 1

Topological Properties
Globularity: 0.100692	Sterimol/B1: 2.67007	Sterimol/B2: 3.29321	Sterimol/B3: 3.36063
Sterimol/B4: 5.42132	Sterimol/L: 13.6946

Surface and Volume Properties
Accessible surface: 423.991	Positive charged surface: 239.297	Negative charged surface: 184.694	Volume: 208
Hydrophobic surface: 340.345	Hydrophilic surface: 83.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.