MMsINC Database Search


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MMsINC code: MMs00064707

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1C(=Nc2c(ccc(OC(=O)C)c2)C1=O)c1ccccc1

InChI:

InChI=1/C16H11NO4/c1-10(18)20-12-7-8-13-14(9-12)17-15(21-16(13)19)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6174 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.86868	SlogP: 2.8606	Reactive groups: 0

Topological Properties
Globularity: 0.012188	Sterimol/B1: 2.74619	Sterimol/B2: 2.94649	Sterimol/B3: 3.00084
Sterimol/B4: 7.01061	Sterimol/L: 16.2068

Surface and Volume Properties
Accessible surface: 501.141	Positive charged surface: 273.571	Negative charged surface: 227.57	Volume: 254.625
Hydrophobic surface: 389.027	Hydrophilic surface: 112.114

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.