MMsINC Database Search


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MMsINC code: MMs00077576

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O=C1c2cc(ccc2N(C=C1C(O)=O)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.879 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.51796	SlogP: 1.59602	Reactive groups: 1

Topological Properties
Globularity: 0.0156917	Sterimol/B1: 2.51223	Sterimol/B2: 2.51537	Sterimol/B3: 3.24447
Sterimol/B4: 6.05021	Sterimol/L: 12.5379

Surface and Volume Properties
Accessible surface: 412.886	Positive charged surface: 259.035	Negative charged surface: 153.851	Volume: 203.375
Hydrophobic surface: 283.263	Hydrophilic surface: 129.623

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

MMs00077577
ASINEX-ZINC00117364