MMsINC Database Search


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MMsINC code: MMs00136477

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)CCc1n(CC=C)c(cc1)-c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h2-8,10H,1,9,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8053 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.67923	SlogP: 3.62467	Reactive groups: 0

Topological Properties
Globularity: 0.0502833	Sterimol/B1: 2.18101	Sterimol/B2: 2.42111	Sterimol/B3: 3.66201
Sterimol/B4: 7.65003	Sterimol/L: 15.2933

Surface and Volume Properties
Accessible surface: 488.808	Positive charged surface: 273.141	Negative charged surface: 215.667	Volume: 261.75
Hydrophobic surface: 328.444	Hydrophilic surface: 160.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00136478
ASINEX-ZINC00470754