MMsINC Database Search


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MMsINC code: MMs03449915

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1C(CO)C(O)C=C1c1ncccc1C

InChI:

InChI=1/C11H13NO3/c1-7-3-2-4-12-11(7)9-5-8(14)10(6-13)15-9/h2-5,8,10,13-14H,6H2,1H3/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7231 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -0.74968	SlogP: 0.48292	Reactive groups: 0

Topological Properties
Globularity: 0.036923	Sterimol/B1: 2.32523	Sterimol/B2: 2.78083	Sterimol/B3: 2.98257
Sterimol/B4: 6.64205	Sterimol/L: 12.4412

Surface and Volume Properties
Accessible surface: 412.549	Positive charged surface: 295.347	Negative charged surface: 117.202	Volume: 197.25
Hydrophobic surface: 284.03	Hydrophilic surface: 128.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.