MMsINC Database Search


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MMsINC code: MMs03025877

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O=C1N(c2c(C=C1)cccc2)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3131 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.90054	SlogP: 2.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0128287	Sterimol/B1: 2.42759	Sterimol/B2: 2.54434	Sterimol/B3: 4.70033
Sterimol/B4: 5.11953	Sterimol/L: 13.3542

Surface and Volume Properties
Accessible surface: 417.643	Positive charged surface: 254.158	Negative charged surface: 163.485	Volume: 203.625
Hydrophobic surface: 332.399	Hydrophilic surface: 85.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.