MMsINC Database Search


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MMsINC code: MMs02364893

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

Oc1cc(NC(OCC(C)=C)=O)ccc1

InChI:

InChI=1/C11H13NO3/c1-8(2)7-15-11(14)12-9-4-3-5-10(13)6-9/h3-6,13H,1,7H2,2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8931 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.81502	SlogP: 2.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0245088	Sterimol/B1: 2.58255	Sterimol/B2: 3.00598	Sterimol/B3: 3.4814
Sterimol/B4: 4.78155	Sterimol/L: 14.6493

Surface and Volume Properties
Accessible surface: 444.983	Positive charged surface: 276.353	Negative charged surface: 168.63	Volume: 202.75
Hydrophobic surface: 293.06	Hydrophilic surface: 151.923

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: no related molecules available.