MMsINC Database Search


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MMsINC code: MMs02260594

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

Oc1ccc(O)cc1\C=C/NC=O

InChI:

InChI=1/C9H9NO3/c11-6-10-4-3-7-5-8(12)1-2-9(7)13/h1-6,12-13H,(H,10,11)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1541 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -0.97596	SlogP: 0.8145	Reactive groups: 0

Topological Properties
Globularity: 0.0849247	Sterimol/B1: 2.51542	Sterimol/B2: 3.09927	Sterimol/B3: 3.84415
Sterimol/B4: 5.2004	Sterimol/L: 11.1638

Surface and Volume Properties
Accessible surface: 368.031	Positive charged surface: 226.691	Negative charged surface: 141.341	Volume: 165.375
Hydrophobic surface: 199.198	Hydrophilic surface: 168.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.