MMsINC Database Search


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MMsINC code: MMs01536005

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O=C/1NC(=O)c2c(cccc2)\C\1=C\OCC

InChI:

InChI=1/C12H11NO3/c1-2-16-7-10-8-5-3-4-6-9(8)11(14)13-12(10)15/h3-7H,2H2,1H3,(H,13,14,15)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5739 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.67095	SlogP: 1.334	Reactive groups: 0

Topological Properties
Globularity: 0.0119513	Sterimol/B1: 2.37516	Sterimol/B2: 2.37546	Sterimol/B3: 4.69663
Sterimol/B4: 4.83265	Sterimol/L: 13.5217

Surface and Volume Properties
Accessible surface: 420.451	Positive charged surface: 251.384	Negative charged surface: 169.067	Volume: 203.625
Hydrophobic surface: 286.084	Hydrophilic surface: 134.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.