MMsINC Database Search


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MMsINC code: MMs02241196

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C12H15NO2/c1-2-15-12(14)11-8-7-9-5-3-4-6-10(9)13-11/h3-6,11,13H,2,7-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.868 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.30236	SlogP: 1.97637	Reactive groups: 0

Topological Properties
Globularity: 0.0333391	Sterimol/B1: 2.56938	Sterimol/B2: 3.47846	Sterimol/B3: 3.84793
Sterimol/B4: 4.37675	Sterimol/L: 14.8946

Surface and Volume Properties
Accessible surface: 433.328	Positive charged surface: 292.832	Negative charged surface: 140.496	Volume: 209.375
Hydrophobic surface: 360.218	Hydrophilic surface: 73.11

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.