MMsINC Database Search


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MMsINC code: MMs01744120

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O1C(=O)C(CC1C)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H17NO2/c1-9-7-11(15(17)18-9)8-13-10(2)16-14-6-4-3-5-12(13)14/h3-6,9,11,16H,7-8H2,1-2H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9071 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.86567	SlogP: 2.97039	Reactive groups: 0

Topological Properties
Globularity: 0.0631268	Sterimol/B1: 2.03676	Sterimol/B2: 3.06093	Sterimol/B3: 3.06716
Sterimol/B4: 8.41498	Sterimol/L: 13.4469

Surface and Volume Properties
Accessible surface: 457.18	Positive charged surface: 298.381	Negative charged surface: 155.752	Volume: 243.625
Hydrophobic surface: 366.605	Hydrophilic surface: 90.575

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