MMsINC Database Search


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MMsINC code: MMs00117436

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccccc1C

InChI:

InChI=1/C12H13NO3/c1-8-4-2-3-5-10(8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7975 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.42453	SlogP: 1.43252	Reactive groups: 0

Topological Properties
Globularity: 0.121815	Sterimol/B1: 2.25555	Sterimol/B2: 3.57156	Sterimol/B3: 4.06732
Sterimol/B4: 6.17549	Sterimol/L: 13.4109

Surface and Volume Properties
Accessible surface: 422.518	Positive charged surface: 246.403	Negative charged surface: 176.115	Volume: 209.375
Hydrophobic surface: 295.017	Hydrophilic surface: 127.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00117437
ASINEX-ZINC00317521