MMsINC Database Search


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MMsINC code: MMs02125452

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1c2c(cccc2)C(=O)C=C1c1cccc(OC)c1N

InChI:

InChI=1/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6789 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.31975	SlogP: 2.8936	Reactive groups: 1

Topological Properties
Globularity: 0.0415982	Sterimol/B1: 2.68036	Sterimol/B2: 2.71798	Sterimol/B3: 3.30516
Sterimol/B4: 5.76196	Sterimol/L: 15.1016

Surface and Volume Properties
Accessible surface: 484.95	Positive charged surface: 305.062	Negative charged surface: 179.889	Volume: 251.125
Hydrophobic surface: 394.013	Hydrophilic surface: 90.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.