MMsINC Database Search


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MMsINC code: MMs03305137

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(Cc1nc(cc(c1)C)C)c1ccc(cc1)C=O

InChI:

InChI=1/C16H17NO2/c1-11-7-12(2)17-15(8-11)9-16(19)14-5-3-13(10-18)4-6-14/h3-8,10,16,19H,9H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.191 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.67347	SlogP: 2.88251	Reactive groups: 1

Topological Properties
Globularity: 0.0368411	Sterimol/B1: 2.2417	Sterimol/B2: 2.66087	Sterimol/B3: 3.88018
Sterimol/B4: 6.9314	Sterimol/L: 15.8659

Surface and Volume Properties
Accessible surface: 512.891	Positive charged surface: 316.195	Negative charged surface: 196.697	Volume: 261.5
Hydrophobic surface: 411.354	Hydrophilic surface: 101.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.