MMsINC Database Search


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MMsINC code: MMs02252083

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

o1c2c(nc1COc1ccccc1)cccc2

InChI:

InChI=1/C14H11NO2/c1-2-6-11(7-3-1)16-10-14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9369 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -3.66499	SlogP: 3.6732	Reactive groups: 0

Topological Properties
Globularity: 0.0563211	Sterimol/B1: 3.60431	Sterimol/B2: 3.78053	Sterimol/B3: 3.95477
Sterimol/B4: 3.95875	Sterimol/L: 15.666

Surface and Volume Properties
Accessible surface: 464.53	Positive charged surface: 256.615	Negative charged surface: 207.916	Volume: 217
Hydrophobic surface: 401.926	Hydrophilic surface: 62.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.