MMsINC Database Search


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MMsINC code: MMs00127238

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C12H11NO3/c1-8-6-11(14)13(7-12(15)16)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7047 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.43544	SlogP: 1.5211	Reactive groups: 0

Topological Properties
Globularity: 0.0785322	Sterimol/B1: 3.04615	Sterimol/B2: 3.14311	Sterimol/B3: 3.29057
Sterimol/B4: 6.65116	Sterimol/L: 11.5373

Surface and Volume Properties
Accessible surface: 404.185	Positive charged surface: 223.248	Negative charged surface: 180.938	Volume: 201.375
Hydrophobic surface: 270.967	Hydrophilic surface: 133.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00127239
ASINEX-ZINC00380285