MMsINC Database Search


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MMsINC code: MMs00835135

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC1CCCCC1c1ncccc1

InChI:

InChI=1/C11H15NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h3-4,6,8-9,11,13H,1-2,5,7H2/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6739 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.25608	SlogP: 2.1001	Reactive groups: 0

Topological Properties
Globularity: 0.134565	Sterimol/B1: 2.21609	Sterimol/B2: 2.81373	Sterimol/B3: 3.957
Sterimol/B4: 5.21197	Sterimol/L: 12.0424

Surface and Volume Properties
Accessible surface: 381.071	Positive charged surface: 283.182	Negative charged surface: 97.8885	Volume: 187.125
Hydrophobic surface: 331.1	Hydrophilic surface: 49.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.