MMsINC Database Search


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MMsINC code: MMs02331934

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1(N)CCCC1c1ccccc1

InChI:

InChI=1/C12H15NO2/c13-12(11(14)15)8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9105 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.73582	SlogP: 1.7362	Reactive groups: 0

Topological Properties
Globularity: 0.272462	Sterimol/B1: 3.26966	Sterimol/B2: 3.76088	Sterimol/B3: 3.9106
Sterimol/B4: 4.59049	Sterimol/L: 10.9038

Surface and Volume Properties
Accessible surface: 391.032	Positive charged surface: 259.591	Negative charged surface: 131.441	Volume: 203.875
Hydrophobic surface: 280.454	Hydrophilic surface: 110.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.