MMsINC Database Search


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MMsINC code: MMs01744348

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1C2N(C(=O)c3c2ccc(OC)c3OC)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13NO5/c1-21-12-8-7-10-13(14(12)22-2)16(20)18-15(19)9-5-3-4-6-11(9)23-17(10)18/h3-8,17H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7471 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.88334	SlogP: 2.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0325189	Sterimol/B1: 2.7563	Sterimol/B2: 2.93249	Sterimol/B3: 3.25208
Sterimol/B4: 6.64236	Sterimol/L: 16.1493

Surface and Volume Properties
Accessible surface: 521.605	Positive charged surface: 344.511	Negative charged surface: 177.094	Volume: 277.625
Hydrophobic surface: 428.716	Hydrophilic surface: 92.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.