MMsINC Database Search


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MMsINC code: MMs00052414

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

Oc1cc(N2CCCCC2)ccc1

InChI:

InChI=1/C11H15NO/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9,13H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4273 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.70449	SlogP: 2.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0678791	Sterimol/B1: 2.47072	Sterimol/B2: 2.69854	Sterimol/B3: 3.49136
Sterimol/B4: 5.17693	Sterimol/L: 11.947

Surface and Volume Properties
Accessible surface: 387.802	Positive charged surface: 276.891	Negative charged surface: 110.911	Volume: 185.375
Hydrophobic surface: 322.877	Hydrophilic surface: 64.925

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