MMsINC Database Search


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MMsINC code: MMs02286422

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C(=Nc2c(cccc2OC)C1=O)c1ccccc1C

InChI:

InChI=1/C16H13NO3/c1-10-6-3-4-7-11(10)15-17-14-12(16(18)20-15)8-5-9-13(14)19-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4494 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.03946	SlogP: 3.25232	Reactive groups: 0

Topological Properties
Globularity: 0.0193829	Sterimol/B1: 2.06583	Sterimol/B2: 3.12832	Sterimol/B3: 3.28462
Sterimol/B4: 7.45236	Sterimol/L: 13.8964

Surface and Volume Properties
Accessible surface: 474.177	Positive charged surface: 297.265	Negative charged surface: 176.912	Volume: 255.375
Hydrophobic surface: 408.585	Hydrophilic surface: 65.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.