MMsINC Database Search


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MMsINC code: MMs02253835

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(N)C1CCc2c(C1)cccc2

InChI:

InChI=1/C11H13NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H2,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1165 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.15404	SlogP: 1.27674	Reactive groups: 0

Topological Properties
Globularity: 0.062848	Sterimol/B1: 2.73073	Sterimol/B2: 3.05706	Sterimol/B3: 4.00908
Sterimol/B4: 4.32492	Sterimol/L: 11.91

Surface and Volume Properties
Accessible surface: 373.279	Positive charged surface: 239.74	Negative charged surface: 133.539	Volume: 177.75
Hydrophobic surface: 273.348	Hydrophilic surface: 99.931

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