MMsINC Database Search


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MMsINC code: MMs00138160

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1cc(ccc1)C

InChI:

InChI=1/C17H13NO4/c1-10-4-3-5-12(8-10)16-18-15-7-6-13(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)=77.4261 kcal/mol

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

Topological Properties
Globularity: 0.0139114	Sterimol/B1: 2.54157	Sterimol/B2: 2.76137	Sterimol/B3: 3.31257
Sterimol/B4: 6.06187	Sterimol/L: 17.5244

Surface and Volume Properties
Accessible surface: 540.089	Positive charged surface: 298.999	Negative charged surface: 241.09	Volume: 273.875
Hydrophobic surface: 428.96	Hydrophilic surface: 111.129

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.