MMsINC Database Search


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MMsINC code: MMs02751572

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1cc2c(cc1OC)C1(CCCC1)C(=O)C2C#N

InChI:

InChI=1/C16H17NO3/c1-19-13-7-10-11(9-17)15(18)16(5-3-4-6-16)12(10)8-14(13)20-2/h7-8,11H,3-6H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.333 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.61976	SlogP: 2.70548	Reactive groups: 0

Topological Properties
Globularity: 0.110845	Sterimol/B1: 3.45137	Sterimol/B2: 3.8939	Sterimol/B3: 5.22565
Sterimol/B4: 6.85334	Sterimol/L: 13.1493

Surface and Volume Properties
Accessible surface: 496.687	Positive charged surface: 351.898	Negative charged surface: 144.789	Volume: 263.625
Hydrophobic surface: 381.655	Hydrophilic surface: 115.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.