MMsINC Database Search


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MMsINC code: MMs03353080

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O1c2c(CC1CNC)cccc2OC

InChI:

InChI=1/C11H15NO2/c1-12-7-9-6-8-4-3-5-10(13-2)11(8)14-9/h3-5,9,12H,6-7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5735 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.43645	SlogP: 1.21807	Reactive groups: 0

Topological Properties
Globularity: 0.0410267	Sterimol/B1: 2.56414	Sterimol/B2: 3.36348	Sterimol/B3: 3.83538
Sterimol/B4: 5.97145	Sterimol/L: 12.4713

Surface and Volume Properties
Accessible surface: 425.405	Positive charged surface: 342.55	Negative charged surface: 82.8549	Volume: 199
Hydrophobic surface: 381.194	Hydrophilic surface: 44.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03353081
PUBCHEM-ZINC05700618