MMsINC Database Search


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MMsINC code: MMs03801646

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(CCO)c1c2ncccc2ccc1

InChI:

InChI=1/C11H11NO2/c13-7-8-14-10-5-1-3-9-4-2-6-12-11(9)10/h1-6,13H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3174 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.82126	SlogP: 1.6059	Reactive groups: 0

Topological Properties
Globularity: 0.024348	Sterimol/B1: 2.5626	Sterimol/B2: 2.65471	Sterimol/B3: 2.66251
Sterimol/B4: 7.30682	Sterimol/L: 12.0565

Surface and Volume Properties
Accessible surface: 400.147	Positive charged surface: 276.592	Negative charged surface: 118.02	Volume: 185.625
Hydrophobic surface: 325.554	Hydrophilic surface: 74.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.