MMsINC Database Search


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MMsINC code: MMs00125056

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1ccccc1C

InChI:

InChI=1/C17H13NO4/c1-10-5-3-4-6-13(10)16-18-15-8-7-12(21-11(2)19)9-14(15)17(20)22-16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.973 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -5.3426	SlogP: 3.16902	Reactive groups: 0

Topological Properties
Globularity: 0.0196454	Sterimol/B1: 2.24497	Sterimol/B2: 2.92335	Sterimol/B3: 3.13779
Sterimol/B4: 6.78554	Sterimol/L: 17.1098

Surface and Volume Properties
Accessible surface: 520.829	Positive charged surface: 286.51	Negative charged surface: 234.319	Volume: 271.25
Hydrophobic surface: 412.259	Hydrophilic surface: 108.57

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.