MMsINC Database Search


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MMsINC code: MMs02815880

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

OCCc1nc2c(cc1)cccc2

InChI:

InChI=1/C11H11NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12-10/h1-6,13H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5588 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -1.95883	SlogP: 1.76957	Reactive groups: 0

Topological Properties
Globularity: 0.0374519	Sterimol/B1: 2.72661	Sterimol/B2: 3.27205	Sterimol/B3: 3.79243
Sterimol/B4: 4.67761	Sterimol/L: 12.6109

Surface and Volume Properties
Accessible surface: 384.559	Positive charged surface: 237.801	Negative charged surface: 141.223	Volume: 177.625
Hydrophobic surface: 319.639	Hydrophilic surface: 64.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.