MMsINC Database Search


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MMsINC code: MMs01735818

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1cc(O)ccc1C(=O)Cc1ncccc1

InChI:

InChI=1/C13H11NO3/c15-10-4-5-11(13(17)8-10)12(16)7-9-3-1-2-6-14-9/h1-6,8,15,17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7866 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -1.69004	SlogP: 1.91817	Reactive groups: 0

Topological Properties
Globularity: 0.0356357	Sterimol/B1: 2.097	Sterimol/B2: 2.97824	Sterimol/B3: 3.55798
Sterimol/B4: 5.02486	Sterimol/L: 14.7629

Surface and Volume Properties
Accessible surface: 441.517	Positive charged surface: 279.599	Negative charged surface: 161.919	Volume: 212.875
Hydrophobic surface: 317.194	Hydrophilic surface: 124.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.