MMsINC Database Search


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MMsINC code: MMs01013093

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

o1c2cc([nH]c2c2c1cccc2)C(OC)=O

InChI:

InChI=1/C12H9NO3/c1-15-12(14)8-6-10-11(13-8)7-4-2-3-5-9(7)16-10/h2-6,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1789 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -3.62356	SlogP: 2.7007	Reactive groups: 0

Topological Properties
Globularity: 0.00499857	Sterimol/B1: 2.37436	Sterimol/B2: 2.37476	Sterimol/B3: 3.09007
Sterimol/B4: 5.04149	Sterimol/L: 14.3627

Surface and Volume Properties
Accessible surface: 423.083	Positive charged surface: 254.445	Negative charged surface: 168.638	Volume: 198.875
Hydrophobic surface: 338.043	Hydrophilic surface: 85.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.