MMsINC Database Search


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MMsINC code: MMs02294894

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O1C(CNCC1C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-9-7-12-8-11(13-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9813 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.74407	SlogP: 1.8315	Reactive groups: 0

Topological Properties
Globularity: 0.114102	Sterimol/B1: 2.27848	Sterimol/B2: 2.37154	Sterimol/B3: 3.96433
Sterimol/B4: 5.30422	Sterimol/L: 12.1699

Surface and Volume Properties
Accessible surface: 393.781	Positive charged surface: 276.385	Negative charged surface: 117.396	Volume: 189.75
Hydrophobic surface: 336.507	Hydrophilic surface: 57.274

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.