MMsINC Database Search


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MMsINC code: MMs00023040

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C(=O)c1ccccc1N=C=O)CCCC

InChI:

InChI=1/C12H13NO3/c1-2-3-8-16-12(15)10-6-4-5-7-11(10)13-9-14/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2786 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.74112	SlogP: 2.6108	Reactive groups: 1

Topological Properties
Globularity: 0.0154104	Sterimol/B1: 2.37651	Sterimol/B2: 2.38257	Sterimol/B3: 4.31938
Sterimol/B4: 5.31755	Sterimol/L: 14.9403

Surface and Volume Properties
Accessible surface: 462.162	Positive charged surface: 295.396	Negative charged surface: 166.766	Volume: 214.75
Hydrophobic surface: 320.525	Hydrophilic surface: 141.637

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.