MMsINC Database Search


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MMsINC code: MMs00309840

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1cc(OC)cc2c1NC(=CC2=O)C

InChI:

InChI=1/C12H13NO3/c1-7-4-10(14)9-5-8(15-2)6-11(16-3)12(9)13-7/h4-6H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9806 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.31458	SlogP: 2.2158	Reactive groups: 1

Topological Properties
Globularity: 0.018865	Sterimol/B1: 2.37551	Sterimol/B2: 2.37698	Sterimol/B3: 4.60103
Sterimol/B4: 5.83078	Sterimol/L: 13.1877

Surface and Volume Properties
Accessible surface: 423.308	Positive charged surface: 304.202	Negative charged surface: 119.106	Volume: 210.75
Hydrophobic surface: 352.146	Hydrophilic surface: 71.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.