MMsINC Database Search


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MMsINC code: MMs00043244

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C(=O)C1Nc2c(CC1)cccc2)C

InChI:

InChI=1/C11H13NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-5,10,12H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0409 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.97515	SlogP: 1.58627	Reactive groups: 0

Topological Properties
Globularity: 0.0355167	Sterimol/B1: 2.87026	Sterimol/B2: 3.0205	Sterimol/B3: 3.89225
Sterimol/B4: 4.38504	Sterimol/L: 13.6069

Surface and Volume Properties
Accessible surface: 404.523	Positive charged surface: 284.122	Negative charged surface: 120.4	Volume: 189.375
Hydrophobic surface: 350.029	Hydrophilic surface: 54.494

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.