MMsINC Database Search


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MMsINC code: MMs01737107

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccccc1C1=NC2(O)C(CC1)CCC2

InChI:

InChI=1/C14H17NO2/c16-13-6-2-1-5-11(13)12-8-7-10-4-3-9-14(10,17)15-12/h1-2,5-6,10,16-17H,3-4,7-9H2/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2811 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.33904	SlogP: 2.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0725015	Sterimol/B1: 2.93861	Sterimol/B2: 3.39504	Sterimol/B3: 3.78748
Sterimol/B4: 4.98875	Sterimol/L: 13.4517

Surface and Volume Properties
Accessible surface: 443.017	Positive charged surface: 311.384	Negative charged surface: 131.633	Volume: 228.25
Hydrophobic surface: 371.283	Hydrophilic surface: 71.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.