MMsINC Database Search


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MMsINC code: MMs01322872

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(CC(OCc1ccc(cc1)C#N)=O)c1ccccc1

InChI:

InChI=1/C16H13NO3/c17-10-13-6-8-14(9-7-13)11-20-16(18)12-19-15-4-2-1-3-5-15/h1-9H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3234 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.96226	SlogP: 2.94688	Reactive groups: 1

Topological Properties
Globularity: 0.0401833	Sterimol/B1: 3.27905	Sterimol/B2: 3.62961	Sterimol/B3: 3.63062
Sterimol/B4: 5.04079	Sterimol/L: 18.5959

Surface and Volume Properties
Accessible surface: 540.973	Positive charged surface: 296.429	Negative charged surface: 244.544	Volume: 260.875
Hydrophobic surface: 405.918	Hydrophilic surface: 135.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.