MMsINC Database Search


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MMsINC code: MMs02219553

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OC(CN1CC1)c1ccccc1

InChI:

InChI=1/C10H13NO/c12-10(8-11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6196 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.20263	SlogP: 1.1311	Reactive groups: 1

Topological Properties
Globularity: 0.0905432	Sterimol/B1: 2.56807	Sterimol/B2: 3.56617	Sterimol/B3: 3.68113
Sterimol/B4: 4.02665	Sterimol/L: 12.1419

Surface and Volume Properties
Accessible surface: 382.62	Positive charged surface: 222.683	Negative charged surface: 159.937	Volume: 175.5
Hydrophobic surface: 338.773	Hydrophilic surface: 43.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.