MMsINC Database Search


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MMsINC code: MMs01625296

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

Oc1cc(O)ccc1C(=O)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO3/c19-13-7-8-14(17(21)10-13)16(20)9-12-6-5-11-3-1-2-4-15(11)18-12/h1-8,10,19,21H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2793 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.53672	SlogP: 3.07137	Reactive groups: 0

Topological Properties
Globularity: 0.0334174	Sterimol/B1: 3.03423	Sterimol/B2: 3.0412	Sterimol/B3: 3.45091
Sterimol/B4: 5.10628	Sterimol/L: 16.7301

Surface and Volume Properties
Accessible surface: 514.722	Positive charged surface: 294.578	Negative charged surface: 214.609	Volume: 263.125
Hydrophobic surface: 385.59	Hydrophilic surface: 129.132

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.