MMsINC Database Search


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MMsINC code: MMs03014930

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

o1c2c(nc1-c1ccccc1OC)cccc2

InChI:

InChI=1/C14H11NO2/c1-16-12-8-4-2-6-10(12)14-15-11-7-3-5-9-13(11)17-14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2202 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.75093	SlogP: 3.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0052371	Sterimol/B1: 2.37222	Sterimol/B2: 2.37688	Sterimol/B3: 2.44945
Sterimol/B4: 7.42216	Sterimol/L: 13.7456

Surface and Volume Properties
Accessible surface: 452.892	Positive charged surface: 290.077	Negative charged surface: 162.815	Volume: 219.125
Hydrophobic surface: 415.911	Hydrophilic surface: 36.981

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.