MMsINC Database Search


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MMsINC code: MMs01442793

Type: Neutral
Formula: C₁₉H₁₃NO₃

SMILES:

Oc1c2c(ccc1C(OCc1ccc(cc1)C#N)=O)cccc2

InChI:

InChI=1/C19H13NO3/c20-11-13-5-7-14(8-6-13)12-23-19(22)17-10-9-15-3-1-2-4-16(15)18(17)21/h1-10,21H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2 kcal/mol

Physical Properties
Molecular Weight: 303.317 g/mol	logS: -5.40137	SlogP: 4.04048	Reactive groups: 0

Topological Properties
Globularity: 0.0384238	Sterimol/B1: 3.15985	Sterimol/B2: 3.64615	Sterimol/B3: 3.66407
Sterimol/B4: 5.55219	Sterimol/L: 18.4929

Surface and Volume Properties
Accessible surface: 567.42	Positive charged surface: 299.08	Negative charged surface: 257.268	Volume: 288.5
Hydrophobic surface: 414.337	Hydrophilic surface: 153.083

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.